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

• ChemBase编号: 669747
• 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)NCCn1cncc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27(14-11-20-7-3-2-4-8-20)24(17-21-9-5-6-10-22(21)18-24)23(29)26-13-16-28-15-12-25-19-28/h2-10,12,15,19H,11,13-14,16-18H2,1H3,(H,26,29)
• InChIKey: ZRNHCSSJAMKZQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018539157
• LogD (pH = 7.4): 2.2473836
• Log P: 3.3458846
• 摩尔折射率: 116.4869 cm^3
• 极化性: 44.849674 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.04
• LOG S: -4.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8