(2E)-3-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide

• ChemBase编号: 515927
• 分子式: C30H32FN3O4
• 平均质量: 517.5911832
• 单一同位素质量: 517.23768474
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN([C@H]1CCCCNC1=O)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C30H32FN3O4/c1-37-28-20-23(11-13-27(28)38-18-15-25-9-2-4-16-32-25)21-34(26-10-3-5-17-33-30(26)36)29(35)14-12-22-7-6-8-24(31)19-22/h2,4,6-9,11-14,16,19-20,26H,3,5,10,15,17-18,21H2,1H3,(H,33,36)/b14-12+/t26-/m0/s1
• InChIKey: QJUHWBJXXGUFKT-FIUWIIBXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]acrylamide

理论计算性质

JChem

• Acid pKa: 13.28947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9227047
• LogD (pH = 7.4): 4.1076427
• Log P: 4.110653
• 摩尔折射率: 143.7546 cm^3
• 极化性: 55.01136 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.68
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9