N-tert-butyl-3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 360821
• 分子式: C24H38N4O3S
• 平均质量: 462.64852
• 单一同位素质量: 462.2664621
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCC1CC=CCC1)NC(C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc(NCC2CCC=CC2)cc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H38N4O3S/c1-24(2,3)26-32(30,31)22-16-20(23(29)28-12-8-11-27(4)13-14-28)15-21(17-22)25-18-19-9-6-5-7-10-19/h5-6,15-17,19,25-26H,7-14,18H2,1-4H3
• InChIKey: DOVOBPAVESTPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-3-[(cyclohex-3-en-1-ylmethyl)amino]-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• 别名: N-(tert-butyl)-3-[(3-cyclohexen-1-ylmethyl)amino]-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.01936544
• LogD (pH = 7.4): 1.7477887
• Log P: 2.2871237
• 摩尔折射率: 133.7609 cm^3
• 极化性: 50.707844 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: 3.7
• LOG S: -4.02
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6