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

• ChemBase编号: 483821
• 分子式: C29H35N3O7S
• 平均质量: 569.6691
• 单一同位素质量: 569.21957148
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1)OC
• InChI: InChI=1S/C29H35N3O7S/c1-36-23-11-13-26(37-2)28(19-23)40(34,35)32(24-9-5-7-16-31-29(24)33)20-21-10-12-25(27(18-21)38-3)39-17-14-22-8-4-6-15-30-22/h4,6,8,10-13,15,18-19,24H,5,7,9,14,16-17,20H2,1-3H3,(H,31,33)/t24-/m0/s1
• InChIKey: VBKMQWQXSOBIKP-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.277395
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.7147937
• LogD (pH = 7.4): 2.8997312
• Log P: 2.9027412
• 摩尔折射率: 149.7984 cm^3
• 极化性: 59.138115 Å^3
• 极化表面积: 116.29 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: 3.34
• LOG S: -3.8
• 极化表面积: 116.29 Å^2
• 可自由旋转的化学键: 8