3-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}sulfonyl)-N-methylbenzamide

• ChemBase编号: 514420
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CCC(CN(C)C)(O)CCC1)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-18-16(21)14-6-4-7-15(12-14)25(23,24)20-10-5-8-17(22,9-11-20)13-19(2)3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)
• InChIKey: UNBWNFCFHDRIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}sulfonyl)-N-methylbenzamide
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-ylsulfonyl}-N-methylbenzamide
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.782975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.396788
• LogD (pH = 7.4): -1.8880192
• Log P: -0.12121943
• 摩尔折射率: 98.262 cm^3
• 极化性: 38.304214 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.46
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4