N-[(4-hydroxyazepan-4-yl)methyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 452727
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(=O)n(c2c(n1C)ccc(S(=O)(=O)NCC1(CCNCCC1)O)c2)C
• Canonical SMILES: O=c1n(C)c2c(n1C)cc(cc2)S(=O)(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H24N4O4S/c1-19-13-5-4-12(10-14(13)20(2)15(19)21)25(23,24)18-11-16(22)6-3-8-17-9-7-16/h4-5,10,17-18,22H,3,6-9,11H2,1-2H3
• InChIKey: GHRAKYFOEBMUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-1,3-dimethyl-2-oxo-1,3-benzodiazole-5-sulfonamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Log P: -0.98333305
• 摩尔折射率: 94.2641 cm^3
• 极化性: 37.093563 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.235442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7453432
• LogD (pH = 7.4): -2.880207

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.45
• 极化表面积: 105.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3