N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

• ChemBase编号: 573834
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n[nH]c(c1)C(C)(C)C)C1c2c(NC(=O)C1)cc(NC(=O)CC)c(c2)OC
• Canonical SMILES: CCC(=O)Nc1cc2NC(=O)CC(c2cc1OC)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-6-18(25)22-15-9-13-11(7-16(15)27-5)12(8-19(26)21-13)14-10-17(24-23-14)20(2,3)4/h7,9-10,12H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: WMXMGXIVOPUERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide
• IUPAC传统名: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]propanamide
• 别名: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.307196
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6169908
• LogD (pH = 7.4): 2.6171343
• Log P: 2.6171415
• 摩尔折射率: 106.6155 cm^3
• 极化性: 39.258003 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 1.4
• LOG S: -3.83
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5