5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 451877
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C27H29N3O6/c1-4-11-28-26(32)21-16-29(15-20-10-9-18(2)36-20)17-22(24(21)31)27(33)30-12-6-13-35-25-19(14-30)7-5-8-23(25)34-3/h4-5,7-10,16-17H,1,6,11-15H2,2-3H3,(H,28,32)
• InChIKey: VKCVDNUSXNDWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.591632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9015244
• LogD (pH = 7.4): 1.901525
• Log P: 1.901525
• 摩尔折射率: 135.1455 cm^3
• 极化性: 50.848286 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.95
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6