N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase编号: 476672
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)Nc2cc(CCC(=O)N(C)C)ccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)NC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-22(2)19(24)11-10-15-6-5-9-18(12-15)21-20(25)23-13-16-7-3-4-8-17(16)14-23/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: GAGRLAWFLZMMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-1,3-dihydroisoindole-2-carboxamide
• 别名: N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.303117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5231895
• LogD (pH = 7.4): 2.523189
• Log P: 2.5231898
• 摩尔折射率: 100.0825 cm^3
• 极化性: 37.45568 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4