N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide

• ChemBase编号: 537603
• 分子式: C31H33N3O5S
• 平均质量: 559.67582
• 单一同位素质量: 559.21409217
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1cccc2c1cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H33N3O5S/c1-38-29-21-23(15-16-28(29)39-20-17-25-11-4-6-18-32-25)22-34(27-13-5-7-19-33-31(27)35)40(36,37)30-14-8-10-24-9-2-3-12-26(24)30/h2-4,6,8-12,14-16,18,21,27H,5,7,13,17,19-20,22H2,1H3,(H,33,35)/t27-/m0/s1
• InChIKey: ZNBIFOJQAUMXCC-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• 别名: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1-naphthalenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.633925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.019613
• LogD (pH = 7.4): 4.2045507
• Log P: 4.2075605
• 摩尔折射率: 153.3222 cm^3
• 极化性: 61.565693 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.87
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8