N-(1-hydroxybutan-2-yl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 790326
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)N(Cc2cnccc2)C(CO)CC)(CC1)c1ccc(cc1)OC
• Canonical SMILES: CCC(N(C(=O)C1(CC1)c1ccc(cc1)OC)Cc1cccnc1)CO
• InChI: InChI=1S/C21H26N2O3/c1-3-18(15-24)23(14-16-5-4-12-22-13-16)20(25)21(10-11-21)17-6-8-19(26-2)9-7-17/h4-9,12-13,18,24H,3,10-11,14-15H2,1-2H3
• InChIKey: OBPBIWOVDSAEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0943165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4125414
• LogD (pH = 7.4): 2.4837937
• Log P: 2.4848032
• 摩尔折射率: 100.4085 cm^3
• 极化性: 39.206535 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.17
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8