4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 664703
• 分子式: C14H21ClN2O3S
• 平均质量: 332.84614
• 单一同位素质量: 332.09614122
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NCC1CNCCOC1
• Canonical SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)NCC1CNCCOC1)C
• InChI: InChI=1S/C14H21ClN2O3S/c1-10-6-14(11(2)5-13(10)15)21(18,19)17-8-12-7-16-3-4-20-9-12/h5-6,12,16-17H,3-4,7-9H2,1-2H3
• InChIKey: MNFCIIRXNNRMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 4-chloro-2,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.0483885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2761256
• LogD (pH = 7.4): -0.22665934
• Log P: 1.4706401
• 摩尔折射率: 84.3561 cm^3
• 极化性: 33.5916 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.48
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3