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

• ChemBase编号: 786981
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C1(C(=O)N(Cc2cocc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)Cc1cocc1
• InChI: InChI=1S/C25H28N2O2/c1-26(18-21-13-15-29-19-21)24(28)25(16-22-10-6-7-11-23(22)17-25)27(2)14-12-20-8-4-3-5-9-20/h3-11,13,15,19H,12,14,16-18H2,1-2H3
• InChIKey: JVYQXUDULABHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6924533
• LogD (pH = 7.4): 3.4512322
• Log P: 4.5273523
• 摩尔折射率: 116.5691 cm^3
• 极化性: 44.89701 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 4.45
• LOG S: -5.83
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7