2,4-difluoro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase编号: 675981
• 分子式: C25H25F2N3O4S
• 平均质量: 501.5455064
• 单一同位素质量: 501.15338374
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1ccc(cc1F)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C25H25F2N3O4S/c26-19-9-12-24(22(27)15-19)35(32,33)30(23-6-2-4-14-29-25(23)31)16-18-7-10-21(11-8-18)34-17-20-5-1-3-13-28-20/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,29,31)/t23-/m0/s1
• InChIKey: QMAVMSIPIGLZDZ-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.297786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4162717
• LogD (pH = 7.4): 3.4240413
• Log P: 3.4241462
• 摩尔折射率: 126.1422 cm^3
• 极化性: 49.186527 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.63
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7