N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 666135
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)C1CC1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H26N2O2/c1-16(2)15-25-20-7-3-17(4-8-20)13-23(21(24)19-5-6-19)14-18-9-11-22-12-10-18/h3-4,7-12,16,19H,5-6,13-15H2,1-2H3
• InChIKey: DBZUQMYKDAMYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4051654
• LogD (pH = 7.4): 3.5131462
• Log P: 3.5147657
• 摩尔折射率: 98.9342 cm^3
• 极化性: 38.592648 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.76
• LOG S: -3.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7