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

• ChemBase编号: 776782
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCc1nc[nH]c1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1c[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-28(14-12-19-7-3-2-4-8-19)24(15-20-9-5-6-10-21(20)16-24)23(29)26-13-11-22-17-25-18-27-22/h2-10,17-18H,11-16H2,1H3,(H,25,27)(H,26,29)
• InChIKey: BFCPTAJYORTSIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22130297
• LogD (pH = 7.4): 2.2802744
• Log P: 3.3634453
• 摩尔折射率: 116.291 cm^3
• 极化性: 44.849148 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8