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

• ChemBase编号: 693844
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1oc(cc1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c1-13-3-5-15(26-13)12-20-18(24)14-4-6-17-16(11-14)21-19(22(17)2)23-7-9-25-10-8-23/h3-6,11H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: MSDMUILVMCAWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-furyl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.454595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9596015
• LogD (pH = 7.4): 2.1131756
• Log P: 2.115571
• 摩尔折射率: 98.9699 cm^3
• 极化性: 37.770134 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4