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

• ChemBase编号: 476050
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H](c1ccccc1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15(16-6-4-3-5-7-16)22-20(26)17-8-9-19-18(14-17)23-21(24(19)2)25-10-12-27-13-11-25/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/t15-/m1/s1
• InChIKey: RNGJYAPMVNVRGG-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.743177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.116598
• LogD (pH = 7.4): 3.2699468
• Log P: 3.272338
• 摩尔折射率: 105.8481 cm^3
• 极化性: 40.97936 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4