1-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 623755
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(Cc2ncccc2)CC2OCCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O3/c1-26-19-9-7-17(8-10-19)22(11-12-22)21(25)24(16-20-6-4-14-27-20)15-18-5-2-3-13-23-18/h2-3,5,7-10,13,20H,4,6,11-12,14-16H2,1H3
• InChIKey: KLSGPUPPRHLAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7181845
• LogD (pH = 7.4): 2.7356412
• Log P: 2.7358687
• 摩尔折射率: 102.9059 cm^3
• 极化性: 40.393223 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7