N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 603020
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(c3nc(cc(n3)C)C)cccc2C1
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C25H24N4O2/c1-15-11-16(2)28-24(27-15)20-9-6-8-18-12-19(31-23(18)20)14-26-25(30)22-13-17-7-4-5-10-21(17)29(22)3/h4-11,13,19H,12,14H2,1-3H3,(H,26,30)
• InChIKey: FXFKEIMXCXZVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.880083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.733661
• LogD (pH = 7.4): 3.7344222
• Log P: 3.7344317
• 摩尔折射率: 130.6842 cm^3
• 极化性: 47.234825 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4