3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)-N-phenylbenzene-1-sulfonamide

• ChemBase编号: 518553
• 分子式: C27H31FN4O4S
• 平均质量: 526.6228432
• 单一同位素质量: 526.20500471
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1cc(c(cc1)F)OC)Nc1ccccc1
• Canonical SMILES: COc1cc(CNc2cc(cc(c2)S(=O)(=O)Nc2ccccc2)C(=O)N2CCCN(CC2)C)ccc1F
• InChI: InChI=1S/C27H31FN4O4S/c1-31-11-6-12-32(14-13-31)27(33)21-16-23(29-19-20-9-10-25(28)26(15-20)36-2)18-24(17-21)37(34,35)30-22-7-4-3-5-8-22/h3-5,7-10,15-18,29-30H,6,11-14,19H2,1-2H3
• InChIKey: OWMIANCTQJUDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)-N-phenylbenzene-1-sulfonamide
• IUPAC传统名: 3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide
• 别名: 3-[(4-fluoro-3-methoxybenzyl)amino]-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-phenylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.396387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6077663
• LogD (pH = 7.4): 2.165743
• Log P: 2.250602
• 摩尔折射率: 144.1635 cm^3
• 极化性: 54.63983 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6