N-cyclohexyl-3-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]propanamide

• ChemBase编号: 669118
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c12C(C(=O)NCCC(=O)NC3CCCCC3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H27N3O4/c1-27-14-7-8-17-15(11-14)16(12-19(25)23-17)20(26)21-10-9-18(24)22-13-5-3-2-4-6-13/h7-8,11,13,16H,2-6,9-10,12H2,1H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: RDMZJMJURIEJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.15562
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92942554
• LogD (pH = 7.4): 0.9294255
• Log P: 0.9294256
• 摩尔折射率: 102.125 cm^3
• 极化性: 38.97123 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.58
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6