3-(4-hydroxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide

• ChemBase编号: 740911
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)CCc1ccc(cc1)O
• Canonical SMILES: O=C(CCc1ccc(cc1)O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H24N2O2/c23-18-10-7-16(8-11-18)9-12-20(24)21-13-15-22-14-3-5-17-4-1-2-6-19(17)22/h1-2,4,6-8,10-11,23H,3,5,9,12-15H2,(H,21,24)
• InChIKey: VDVHCCHPXMYPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5160248
• LogD (pH = 7.4): 3.5589552
• Log P: 3.5629528
• 摩尔折射率: 97.0946 cm^3
• 极化性: 36.80347 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6