1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 760980
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCCN(c1ccccc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCCN(c1ccccc1)C
• InChI: InChI=1S/C18H20N4O/c1-21(15-6-4-3-5-7-15)11-10-19-18(23)14-8-9-17-16(12-14)20-13-22(17)2/h3-9,12-13H,10-11H2,1-2H3,(H,19,23)
• InChIKey: WXYPQAKOASXQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6417265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3514686
• LogD (pH = 7.4): 2.4656708
• Log P: 2.467261
• 摩尔折射率: 92.3579 cm^3
• 极化性: 35.515995 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5