7-methyl-3-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1H-indole

• ChemBase编号: 617290
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c[nH]c2c1cccc2C)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]c2c1cccc2C)N1CCOCC1
• InChI: InChI=1S/C19H19N3O2/c1-13-3-2-4-15-16(12-21-18(13)15)17-6-5-14(11-20-17)19(23)22-7-9-24-10-8-22/h2-6,11-12,21H,7-10H2,1H3
• InChIKey: XBGPISNDXGECIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1H-indole
• IUPAC传统名: 7-methyl-3-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1H-indole
• 别名: 7-methyl-3-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.088326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4797792
• LogD (pH = 7.4): 2.4803176
• Log P: 2.4803245
• 摩尔折射率: 92.7393 cm^3
• 极化性: 37.54858 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.31
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2