1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 705866
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CN2C(c3onc(c3)C)CCC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-8-17-16(11-14)5-3-10-23(17)20(24)13-22-9-4-6-18(22)19-12-15(2)21-25-19/h7-8,11-12,18H,3-6,9-10,13H2,1-2H3
• InChIKey: QVQFZIXFXCDYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 6-methyl-1-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]acetyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 17.530794
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1085757
• LogD (pH = 7.4): 2.4383924
• Log P: 2.5703537
• 摩尔折射率: 98.1525 cm^3
• 极化性: 37.2633 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3