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

• ChemBase编号: 458208
• 分子式: C29H41N3O7S
• 平均质量: 575.71674
• 单一同位素质量: 575.26652167
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCC1N(CCC1)C)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(cc(c1OCCC1CCCN1C)OC)CN(S(=O)(=O)c1ccc(cc1)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H41N3O7S/c1-31-16-7-8-22(31)14-17-39-28-26(37-3)18-21(19-27(28)38-4)20-32(25-9-5-6-15-30-29(25)33)40(34,35)24-12-10-23(36-2)11-13-24/h10-13,18-19,22,25H,5-9,14-17,20H2,1-4H3,(H,30,33)/t22?,25-/m0/s1
• InChIKey: XXLZVNXVTHMDBB-TUXUZCGSSA-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)-4-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl}methyl)-4-methoxy-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(1-methyl-2-pyrrolidinyl)ethoxy]benzyl}-4-methoxy-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.174874
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6648348
• LogD (pH = 7.4): 0.8284057
• Log P: 2.6216247
• 摩尔折射率: 153.2612 cm^3
• 极化性: 60.52013 Å^3
• 极化表面积: 106.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.73
• LOG S: -2.9
• 极化表面积: 106.64 Å^2
• 可自由旋转的化学键: 8