3-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 553640
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O/c1-16-20(22(26)25-14-17-7-2-3-8-18(17)15-25)10-6-11-21(16)24-13-19-9-4-5-12-23-19/h2-12,24H,13-15H2,1H3
• InChIKey: HYQQUCMRXUPSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-isoindole-2-carbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline
• IUPAC传统名: 3-(1,3-dihydroisoindole-2-carbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline
• 别名: 3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2-methyl-N-(pyridin-2-ylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 18.736399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3056245
• LogD (pH = 7.4): 3.3212082
• Log P: 3.3214107
• 摩尔折射率: 105.2655 cm^3
• 极化性: 39.154392 Å^3
• 极化表面积: 45.23 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: 3.22
• LOG S: -3.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4