N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 401009
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)N1CCOCC1
• InChI: InChI=1S/C16H20N4O4S/c1-19(12-15-17-5-6-18-15)25(22,23)14-4-2-3-13(11-14)16(21)20-7-9-24-10-8-20/h2-6,11H,7-10,12H2,1H3,(H,17,18)
• InChIKey: XJSVGTUPVCZNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.585583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8340338
• LogD (pH = 7.4): -0.23832288
• Log P: -0.21470976
• 摩尔折射率: 92.85 cm^3
• 极化性: 35.940002 Å^3
• 极化表面积: 95.6 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: 1
• Log P: -0.69
• LOG S: -2.58
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4