N-(2-methanesulfonamidoethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 577523
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCNS(=O)(=O)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C16H23N5O4S/c1-20-14-4-3-12(15(22)17-5-6-18-26(2,23)24)11-13(14)19-16(20)21-7-9-25-10-8-21/h3-4,11,18H,5-10H2,1-2H3,(H,17,22)
• InChIKey: FACXLMQWBLSSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.524556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5089318
• LogD (pH = 7.4): -0.35425413
• Log P: -0.35180855
• 摩尔折射率: 97.8113 cm^3
• 极化性: 38.595604 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.81
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5