N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4,4,4-trifluorobutanamide

• ChemBase编号: 557857
• 分子式: C22H25F3N2O
• 平均质量: 390.4419096
• 单一同位素质量: 390.19189809
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCC(F)(F)F
• InChI: InChI=1S/C22H25F3N2O/c1-27(15-17-7-3-2-4-8-17)21(13-18-9-5-6-10-19(18)14-21)16-26-20(28)11-12-22(23,24)25/h2-10H,11-16H2,1H3,(H,26,28)
• InChIKey: SIAPOYWFUZYSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4,4,4-trifluorobutanamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-4,4,4-trifluorobutanamide
• 别名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.4485655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0975709
• LogD (pH = 7.4): 2.6815689
• Log P: 4.30833
• 摩尔折射率: 104.2425 cm^3
• 极化性: 39.453403 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.99
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7