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

• ChemBase编号: 838633
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc2c(n1C)ccc(C(=O)N([C@@H]1[C@@H](O)COC1)CC)c2)N1CCOCC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H26N4O4/c1-3-23(16-11-27-12-17(16)24)18(25)13-4-5-15-14(10-13)20-19(21(15)2)22-6-8-26-9-7-22/h4-5,10,16-17,24H,3,6-9,11-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: HOPYKGDODWPTRV-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7718571
• LogD (pH = 7.4): 0.9204044
• Log P: 0.92270553
• 摩尔折射率: 101.1692 cm^3
• 极化性: 39.35667 Å^3
• 极化表面积: 80.06 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: -0.5
• LOG S: -2.81
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4