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

• ChemBase编号: 414522
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCOc2c(C1)cccc2OC)C1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-26-24(30)19-15-28(18-9-4-3-5-10-18)16-20(22(19)29)25(31)27-12-7-13-33-23-17(14-27)8-6-11-21(23)32-2/h6,8,11,15-16,18H,3-5,7,9-10,12-14H2,1-2H3,(H,26,30)
• InChIKey: OWRVGEFEUIGIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9852641
• LogD (pH = 7.4): 1.9852647
• Log P: 1.9852647
• 摩尔折射率: 124.8438 cm^3
• 极化性: 47.653 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.31
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3