3-cyclopentaneamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 629520
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-11-20-17(21-13)12-23(2)19(25)15-8-5-9-16(10-15)22-18(24)14-6-3-4-7-14/h5,8-11,14H,3-4,6-7,12H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: QTQFHBVIMBMFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.504436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3601154
• LogD (pH = 7.4): 1.9692171
• Log P: 1.9884219
• 摩尔折射率: 97.8799 cm^3
• 极化性: 36.537735 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5