N-({1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 745140
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H28N2O2/c1-3-23-19-10-17-6-4-5-16(17)9-18(19)13-21-8-7-15(12-21)11-20-14(2)22/h9-10,15H,3-8,11-13H2,1-2H3,(H,20,22)
• InChIKey: PMLVTZHUGRUHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.6341095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6647291
• LogD (pH = 7.4): 1.0868391
• Log P: 2.209078
• 摩尔折射率: 93.6375 cm^3
• 极化性: 36.062176 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6