5-chloro-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 780723
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(C(=O)N(Cc2cc3c(CN(C3)C)cc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C17H18ClN3O2/c1-20-9-12-4-3-11(5-14(12)10-20)8-21(2)17(23)13-6-15(18)16(22)19-7-13/h3-7H,8-10H2,1-2H3,(H,19,22)
• InChIKey: GWDGPSKSMHZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2552595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.021453
• LogD (pH = 7.4): 0.6816604
• Log P: 0.9693191
• 摩尔折射率: 92.1613 cm^3
• 极化性: 34.42789 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.56
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3