N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 697391
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C(=O)(C1Cc2c(C1)cccc2)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(C1Cc2c(C1)cccc2)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H19N3O/c1-11-9-17-15(18-11)10-19(2)16(20)14-7-12-5-3-4-6-13(12)8-14/h3-6,9,14H,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: YPISGSCWFHSQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.026142
• LogD (pH = 7.4): 1.6354094
• Log P: 1.654625
• 摩尔折射率: 78.2806 cm^3
• 极化性: 30.024855 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3