1-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 863881
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(on1)C(C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H24N6O3/c1-12(2)18-22-16(23-28-18)11-20-17(26)13-4-5-15-14(10-13)21-19(24(15)3)25-6-8-27-9-7-25/h4-5,10,12H,6-9,11H2,1-3H3,(H,20,26)
• InChIKey: YSZDYZZOBRXUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.400051
• LogD (pH = 7.4): 2.5540566
• Log P: 2.556456
• 摩尔折射率: 105.1982 cm^3
• 极化性: 39.723915 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.75
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5