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

• ChemBase编号: 427043
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(CC(=O)N(Cc2cscc2)CC2OCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(Cc1ccsc1)CC1CCCO1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3S/c24-20-8-7-17-4-1-2-6-19(17)23(20)14-21(25)22(12-16-9-11-27-15-16)13-18-5-3-10-26-18/h1-2,4,6,9,11,15,18H,3,5,7-8,10,12-14H2
• InChIKey: FLEXRJNDYSFGBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.211948
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.422582
• LogD (pH = 7.4): 2.422582
• Log P: 2.422582
• 摩尔折射率: 104.9751 cm^3
• 极化性: 40.478256 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: 2.55
• LOG S: -4.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6