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

• ChemBase编号: 471151
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1n(ccn1)C)CCC)c2)N1CCOCC1
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N6O2/c1-4-8-27(15-19-22-7-9-24(19)2)20(28)16-5-6-18-17(14-16)23-21(25(18)3)26-10-12-29-13-11-26/h5-7,9,14H,4,8,10-13,15H2,1-3H3
• InChIKey: DQHFIVSXNTYLTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4376283
• LogD (pH = 7.4): 2.1171787
• Log P: 2.137142
• 摩尔折射率: 112.7771 cm^3
• 极化性: 43.235973 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.71
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6