2-(2,3-dihydro-1H-indol-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 665269
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(CC(=O)N2CCN(c3cc(ncc3)C)CCC2)c2c(CC1)cccc2
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-17-15-19(7-9-22-17)23-10-4-11-24(14-13-23)21(26)16-25-12-8-18-5-2-3-6-20(18)25/h2-3,5-7,9,15H,4,8,10-14,16H2,1H3
• InChIKey: VCSFBFICCDZGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}indoline

理论计算性质

JChem

• Acid pKa: 18.566063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5035317
• LogD (pH = 7.4): 0.69847894
• Log P: 1.9514682
• 摩尔折射率: 105.345 cm^3
• 极化性: 39.31115 Å^3
• 极化表面积: 39.68 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: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3