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

• ChemBase编号: 710413
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)NCc2n(ccn2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27-15-13-25-22(27)18-26-23(29)24(16-20-10-6-7-11-21(20)17-24)28(2)14-12-19-8-4-3-5-9-19/h3-11,13,15H,12,14,16-18H2,1-2H3,(H,26,29)
• InChIKey: JUKWFEJMSZTKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0052974243
• LogD (pH = 7.4): 2.2932525
• Log P: 3.3418033
• 摩尔折射率: 116.3375 cm^3
• 极化性: 44.765667 Å^3
• 极化表面积: 50.16 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: 2.9
• LOG S: -4.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7