N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 460326
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)(CC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1(CC1)c1ccccc1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C20H22ClNO2/c1-3-22(14-15-13-17(21)9-10-18(15)24-2)19(23)20(11-12-20)16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: DFGGAKKFOGYUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1-phenylcyclopropane-1-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.414333
• LogD (pH = 7.4): 4.414333
• Log P: 4.414333
• 摩尔折射率: 96.8837 cm^3
• 极化性: 37.659264 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 4.3
• LOG S: -5.38
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6