N-(cyclobutylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 650861
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(CC(=O)N(CC2OCCC2)CC2CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c24-20-11-10-17-7-1-2-9-19(17)23(20)15-21(25)22(13-16-5-3-6-16)14-18-8-4-12-26-18/h1-2,7,9,16,18H,3-6,8,10-15H2
• InChIKey: URPPJEZXPIYXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.256487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1428127
• LogD (pH = 7.4): 2.1428127
• Log P: 2.1428127
• 摩尔折射率: 99.7997 cm^3
• 极化性: 38.862473 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6