4-(2-methylbutan-2-yl)-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 779289
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(NCC1CNCCOC1)c1ccc(C(CC)(C)C)cc1
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)NCC1CNCCOC1)(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-4-17(2,3)15-5-7-16(8-6-15)23(20,21)19-12-14-11-18-9-10-22-13-14/h5-8,14,18-19H,4,9-13H2,1-3H3
• InChIKey: NBCHNTZBPYDTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylbutan-2-yl)-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-methylbutan-2-yl)-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 4-(1,1-dimethylpropyl)-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.411458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91892517
• LogD (pH = 7.4): 0.12196669
• Log P: 1.9885395
• 摩尔折射率: 92.7358 cm^3
• 极化性: 37.2688 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.83
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5