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

• ChemBase编号: 774842
• 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(c(c2)NC(=O)CC)OC
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-6-18(25)22-15-7-11-12(14-10-17(24-23-14)20(2,3)4)8-19(26)21-13(11)9-16(15)27-5/h7,9-10,12H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: RKXULGMFZXIKNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.481901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6169908
• LogD (pH = 7.4): 2.617136
• Log P: 2.6171415
• 摩尔折射率: 106.6155 cm^3
• 极化性: 39.25829 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: 1.63
• LOG S: -3.83
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5