1-(4-methoxyphenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 711183
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C22H28N2O3/c1-17-7-5-8-20(25)24(17)16-6-15-23-21(26)22(13-3-4-14-22)18-9-11-19(27-2)12-10-18/h5,7-12H,3-4,6,13-16H2,1-2H3,(H,23,26)
• InChIKey: HYFHPXUTDCVJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.601478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7255137
• LogD (pH = 7.4): 2.7255137
• Log P: 2.7255137
• 摩尔折射率: 108.6805 cm^3
• 极化性: 40.941624 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.15
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7