N-[1-(2-chlorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 828447
• 分子式: C16H20ClNO2
• 平均质量: 293.7885
• 单一同位素质量: 293.11825657
• SMILES: C1(NC(=O)C2(COC)CCC2)(c2c(Cl)cccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C16H20ClNO2/c1-20-11-15(7-4-8-15)14(19)18-16(9-10-16)12-5-2-3-6-13(12)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,19)
• InChIKey: YAAQQIQGAIRNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(2-chlorophenyl)cyclopropyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.924348
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0539732
• LogD (pH = 7.4): 3.0539722
• Log P: 3.0539734
• 摩尔折射率: 78.9079 cm^3
• 极化性: 31.05817 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 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: -3.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5