N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 449696
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c25-20(16-4-3-15-5-7-22-18(15)12-16)23-14-19(17-2-1-6-21-13-17)24-8-10-26-11-9-24/h1-7,12-13,19,22H,8-11,14H2,(H,23,25)
• InChIKey: DECJFAMSZHRZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-indole-6-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.721347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2236569
• LogD (pH = 7.4): 1.5078883
• Log P: 1.513036
• 摩尔折射率: 100.3391 cm^3
• 极化性: 39.603123 Å^3
• 极化表面积: 70.25 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: -0.08
• LOG S: -1.7
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5