N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase编号: 594912
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)Nc2c(cc(C(=O)N3CCCC3)cc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N3O2/c1-15-12-16(20(25)23-10-4-5-11-23)8-9-19(15)22-21(26)24-13-17-6-2-3-7-18(17)14-24/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: YVXFWPAMZSMOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
• 别名: N-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0176742
• LogD (pH = 7.4): 3.0176733
• Log P: 3.0176744
• 摩尔折射率: 104.0123 cm^3
• 极化性: 38.27427 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2