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

• ChemBase编号: 419044
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(N1CCOCC1)(CNC(=O)c1cc2[nH]ccc2cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H22N4O2/c25-20(16-5-4-15-6-8-22-18(15)13-16)23-14-19(17-3-1-2-7-21-17)24-9-11-26-12-10-24/h1-8,13,19,22H,9-12,14H2,(H,23,25)
• InChIKey: GFYLTJQUMJYBOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6693145
• LogD (pH = 7.4): 1.745631
• Log P: 1.7466971
• 摩尔折射率: 99.892 cm^3
• 极化性: 39.604088 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