N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 533043
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N(Cc1ncc(cc1)CC)C)c2)CCC
• Canonical SMILES: CCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C21H23N3O3/c1-4-10-24-20(26)17-9-7-15(11-18(17)21(24)27)19(25)23(3)13-16-8-6-14(5-2)12-22-16/h6-9,11-12H,4-5,10,13H2,1-3H3
• InChIKey: HAVVVAYHHCHMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-dioxo-2-propylisoindole-5-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-dioxo-2-propylisoindoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5918517
• LogD (pH = 7.4): 2.6400316
• Log P: 2.6406846
• 摩尔折射率: 103.9316 cm^3
• 极化性: 38.478474 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.15
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6