N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 506535
• 分子式: C23H19ClN4O2
• 平均质量: 418.87556
• 单一同位素质量: 418.11965355
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1cc2c(n1C)cccc2)c1cnccn1
• InChI: InChI=1S/C23H19ClN4O2/c1-28-20-5-3-2-4-14(20)11-21(28)23(29)27-12-17-9-16-8-15(10-18(24)22(16)30-17)19-13-25-6-7-26-19/h2-8,10-11,13,17H,9,12H2,1H3,(H,27,29)
• InChIKey: RDTGUQLSXPXCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-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): 3.2354763
• LogD (pH = 7.4): 3.235482
• Log P: 3.235482
• 摩尔折射率: 114.681 cm^3
• 极化性: 46.241825 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: 4.52
• LOG S: -7.18
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4