N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 435518
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)CCn1c(C)cccc1=O)C1CC1
• InChI: InChI=1S/C19H22N2O3/c1-14-4-2-7-18(23)20(14)11-10-19(24)21(16-8-9-16)13-15-5-3-6-17(22)12-15/h2-7,12,16,22H,8-11,13H2,1H3
• InChIKey: UEAYNIWAMBIQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.414645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.684436
• LogD (pH = 7.4): 1.6803344
• Log P: 1.6844885
• 摩尔折射率: 94.9654 cm^3
• 极化性: 35.347374 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.98
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6