4-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 384282
• 分子式: C14H22ClN3O4S
• 平均质量: 363.86018
• 单一同位素质量: 363.10195488
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNCC1(O)CNCCOC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C14H22ClN3O4S/c15-12-1-3-13(4-2-12)23(20,21)18-6-5-16-9-14(19)10-17-7-8-22-11-14/h1-4,16-19H,5-11H2
• InChIKey: NSQUDBYUCGFWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzenesulfonamide
• 别名: 4-chloro-N-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.802452
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.92467
• LogD (pH = 7.4): -2.290849
• Log P: -0.80275136
• 摩尔折射率: 88.2928 cm^3
• 极化性: 35.92919 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 4
• Log P: 0.41
• LOG S: 0.03
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6