1-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 629840
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C23H20N4O2/c1-27-20-5-3-2-4-16(20)12-21(27)23(28)26-13-18-11-17-10-15(6-7-22(17)29-18)19-14-24-8-9-25-19/h2-10,12,14,18H,11,13H2,1H3,(H,26,28)
• InChIKey: DUBMJLVDZRMNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}indole-2-carboxamide
• 别名: 1-methyl-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.880083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.631431
• LogD (pH = 7.4): 2.6314373
• Log P: 2.6314373
• 摩尔折射率: 109.8762 cm^3
• 极化性: 44.388294 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.44
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4