2-[(2-methoxyethyl)amino]-N,1-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 427947
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1oc(cc1)C)C)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-5-7-15(26-13)12-22(2)18(24)14-6-8-17-16(11-14)21-19(23(17)3)20-9-10-25-4/h5-8,11H,9-10,12H2,1-4H3,(H,20,21)
• InChIKey: TVEUWZBLQSHESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)amino]-N,1-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(2-methoxyethyl)amino]-N,1-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(2-methoxyethyl)amino]-N,1-dimethyl-N-[(5-methyl-2-furyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3099402
• LogD (pH = 7.4): 1.8595045
• Log P: 1.8755062
• 摩尔折射率: 101.6008 cm^3
• 极化性: 38.49505 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7