N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase编号: 589290
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)C(=O)NC(C2CC2)c2nccc(c2)C)c2c(CC1)cccc2
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-8-10-21-16(12-13)18(15-6-7-15)22-19(24)20(25)23-11-9-14-4-2-3-5-17(14)23/h2-5,8,10,12,15,18H,6-7,9,11H2,1H3,(H,22,24)
• InChIKey: XEMHWSIRAJDZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

理论计算性质

JChem

• 极化性: 36.45964 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.730828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5096138
• LogD (pH = 7.4): 2.5843985
• Log P: 2.585466
• 摩尔折射率: 94.5223 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.96