N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 659164
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1cc2c(nc1)CCCC2)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc2c(c1)CCCC2)C)c1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-22(18(13-24-2)17-9-5-6-10-20-17)19(23)15-11-14-7-3-4-8-16(14)21-12-15/h5-6,9-12,18H,3-4,7-8,13H2,1-2H3
• InChIKey: ZHYZPUNAINASRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0781338
• LogD (pH = 7.4): 2.1322675
• Log P: 2.1329894
• 摩尔折射率: 92.5536 cm^3
• 极化性: 35.496418 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 1.36
• LOG S: -1.43
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5