3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 402016
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C16H19N5O/c1-12-9-17-15(19-12)10-20(2)16(22)7-8-21-11-18-13-5-3-4-6-14(13)21/h3-6,9,11H,7-8,10H2,1-2H3,(H,17,19)
• InChIKey: FEDKZUQACVOXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28349057
• LogD (pH = 7.4): 0.62359816
• Log P: 0.64912534
• 摩尔折射率: 83.7507 cm^3
• 极化性: 33.231632 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5