1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 766079
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CN(Cc2ncccc2)CC2OCCC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H29N3O2/c1-18-9-10-22-19(14-18)6-4-12-26(22)23(27)17-25(16-21-8-5-13-28-21)15-20-7-2-3-11-24-20/h2-3,7,9-11,14,21H,4-6,8,12-13,15-17H2,1H3
• InChIKey: TUZJUAWIWYPXQG-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-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethanone
• 别名: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.535534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5854244
• LogD (pH = 7.4): 2.9634917
• Log P: 2.971261
• 摩尔折射率: 110.6059 cm^3
• 极化性: 43.000668 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6