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

• ChemBase编号: 670514
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc(sc1)C)c2)N1CCOCC1
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H21N5O2S/c1-12-20-14(11-26-12)10-19-17(24)13-3-4-16-15(9-13)21-18(22(16)2)23-5-7-25-8-6-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,24)
• InChIKey: NKMMYRYBNQESNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.445558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5620434
• LogD (pH = 7.4): 1.7166829
• Log P: 1.7190924
• 摩尔折射率: 100.5562 cm^3
• 极化性: 38.68733 Å^3
• 极化表面积: 72.28 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: 1.27
• LOG S: -2.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4