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

• ChemBase编号: 445986
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCc1occc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-27(16-14-20-8-3-2-4-9-20)25(18-21-10-5-6-11-22(21)19-25)24(28)26-15-13-23-12-7-17-29-23/h2-12,17H,13-16,18-19H2,1H3,(H,26,28)
• InChIKey: HMZVCSXJYNJGNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4879881
• LogD (pH = 7.4): 3.2524931
• Log P: 4.283637
• 摩尔折射率: 116.4153 cm^3
• 极化性: 44.89942 Å^3
• 极化表面积: 45.48 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: 4.49
• LOG S: -5.87
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8