N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 695069
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(cc(ccc1OC)C(C)C)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)CNC(=O)C)C(C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)16-5-6-18(22-4)17(9-16)12-20-8-7-15(11-20)10-19-14(3)21/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,19,21)
• InChIKey: CITANKNYAPBFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(5-isopropyl-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-{[1-(5-isopropyl-2-methoxybenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.715529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78556526
• LogD (pH = 7.4): 0.96572316
• Log P: 2.0895936
• 摩尔折射率: 90.1985 cm^3
• 极化性: 35.02879 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: 2.07
• LOG S: -3.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6