N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(propan-2-yloxy)propanamide

• ChemBase编号: 411044
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: C1(NC(=O)C(OC(C)C)C)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CC(OC(C(=O)NC1(CC1)Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C17H25NO2/c1-12(2)20-14(4)16(19)18-17(8-9-17)11-15-7-5-6-13(3)10-15/h5-7,10,12,14H,8-9,11H2,1-4H3,(H,18,19)
• InChIKey: FGPAHSXEVSQHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(propan-2-yloxy)propanamide
• IUPAC传统名: 2-isopropoxy-N-{1-[(3-methylphenyl)methyl]cyclopropyl}propanamide
• 别名: 2-isopropoxy-N-[1-(3-methylbenzyl)cyclopropyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.478785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2773023
• LogD (pH = 7.4): 3.2773023
• Log P: 3.2773023
• 摩尔折射率: 80.9869 cm^3
• 极化性: 31.680737 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.71
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6