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

• ChemBase编号: 672907
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)N(Cc2ncc[nH]2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C24H28N4O/c1-27(18-22-25-13-14-26-22)23(29)24(16-20-10-6-7-11-21(20)17-24)28(2)15-12-19-8-4-3-5-9-19/h3-11,13-14H,12,15-18H2,1-2H3,(H,25,26)
• InChIKey: IPOZPXUOBUKOSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12331962
• LogD (pH = 7.4): 2.2410357
• Log P: 3.3418033
• 摩尔折射率: 116.3375 cm^3
• 极化性: 44.848484 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7