N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide

• ChemBase编号: 328393
• 分子式: C28H39N3O6S
• 平均质量: 545.69076
• 单一同位素质量: 545.25595698
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCC1N(CCC1)C)OC)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCCC1CCCN1C)OC)CN(S(=O)(=O)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H39N3O6S/c1-30-16-9-10-22(30)14-17-37-27-25(35-2)18-21(19-26(27)36-3)20-31(24-13-7-8-15-29-28(24)32)38(33,34)23-11-5-4-6-12-23/h4-6,11-12,18-19,22,24H,7-10,13-17,20H2,1-3H3,(H,29,32)/t22?,24-/m0/s1
• InChIKey: BYCFYXLWSZISQC-GITCGBDTSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(1-methyl-2-pyrrolidinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.3423395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5071638
• LogD (pH = 7.4): 0.9860765
• Log P: 2.779296
• 摩尔折射率: 146.798 cm^3
• 极化性: 57.987026 Å^3
• 极化表面积: 97.41 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: 8
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.02
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8