2-(4-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}morpholin-3-yl)acetamide

• ChemBase编号: 600806
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1C(CC(=O)N)COCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCOCC1CC(=O)N
• InChI: InChI=1S/C18H25N5O4/c1-22-15-4-3-12(9-14(15)21-18(22)20-5-7-26-2)17(25)23-6-8-27-11-13(23)10-16(19)24/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,19,24)(H,20,21)
• InChIKey: JQMJMBDHMHGXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carbonyl}morpholin-3-yl)acetamide
• 别名: 2-[4-({2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.773263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92263085
• LogD (pH = 7.4): -0.37532482
• Log P: -0.35945484
• 摩尔折射率: 100.7985 cm^3
• 极化性: 38.847546 Å^3
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.06
• LOG S: -1.49
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 7