N-tert-butyl-3-{[(2-fluorophenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 594361
• 分子式: C24H33FN4O3S
• 平均质量: 476.6072232
• 单一同位素质量: 476.22574016
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1c(F)cccc1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCc2ccccc2F)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H33FN4O3S/c1-24(2,3)27-33(31,32)21-15-19(23(30)29-11-7-10-28(4)12-13-29)14-20(16-21)26-17-18-8-5-6-9-22(18)25/h5-6,8-9,14-16,26-27H,7,10-13,17H2,1-4H3
• InChIKey: GGWZVSAOYBEYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-{[(2-fluorophenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-{[(2-fluorophenyl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(2-fluorobenzyl)amino]-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.930844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13620195
• LogD (pH = 7.4): 1.863251
• Log P: 2.4019372
• 摩尔折射率: 131.7283 cm^3
• 极化性: 49.897366 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.13
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6