1-(butan-2-yl)-N-ethyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 416134
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCOc2c(C1)cccc2OC)C(CC)C
• InChI: InChI=1S/C24H31N3O5/c1-5-16(3)27-14-18(23(29)25-6-2)21(28)19(15-27)24(30)26-11-8-12-32-22-17(13-26)9-7-10-20(22)31-4/h7,9-10,14-16H,5-6,8,11-13H2,1-4H3,(H,25,29)
• InChIKey: CMHGFJHCDSUYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N-ethyl-5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-N-ethyl-5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.090117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8387069
• LogD (pH = 7.4): 1.8387074
• Log P: 1.8387074
• 摩尔折射率: 122.2696 cm^3
• 极化性: 46.53766 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.87
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3