N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 329356
• 分子式: C24H21ClN4O2
• 平均质量: 432.90214
• 单一同位素质量: 432.13530361
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)Cc1c([nH]c2c1cccc2)C)c1ncccn1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C24H21ClN4O2/c1-14-19(18-5-2-3-6-21(18)29-14)12-22(30)28-13-17-10-15-9-16(25)11-20(23(15)31-17)24-26-7-4-8-27-24/h2-9,11,17,29H,10,12-13H2,1H3,(H,28,30)
• InChIKey: SOFBEINGXDBICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.749563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.018951
• LogD (pH = 7.4): 4.0189624
• Log P: 4.018963
• 摩尔折射率: 130.7329 cm^3
• 极化性: 47.5969 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -6.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5