N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]naphthalene-2-sulfonamide

• ChemBase编号: 740451
• 分子式: C28H32N2O4S
• 平均质量: 492.62968
• 单一同位素质量: 492.20827851
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C28H32N2O4S/c31-28-27(14-5-6-17-29-28)30(20-21-8-7-13-25(18-21)34-24-11-3-4-12-24)35(32,33)26-16-15-22-9-1-2-10-23(22)19-26/h1-2,7-10,13,15-16,18-19,24,27H,3-6,11-12,14,17,20H2,(H,29,31)/t27-/m0/s1
• InChIKey: RSWWGNYMHRORQD-MHZLTWQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.658293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8946486
• LogD (pH = 7.4): 4.894648
• Log P: 4.8946486
• 摩尔折射率: 136.6393 cm^3
• 极化性: 55.2242 Å^3
• 极化表面积: 75.71 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: 5.91
• LOG S: -5.39
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6