6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 319093
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H22N2O4/c1-13-4-3-5-15(8-13)27-16-11-23(12-16)21(25)18-10-20(24)22-19-7-6-14(26-2)9-17(18)19/h3-9,16,18H,10-12H2,1-2H3,(H,22,24)
• InChIKey: PWQNRRRMBUCNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2678146
• LogD (pH = 7.4): 2.2678146
• Log P: 2.2678146
• 摩尔折射率: 101.7992 cm^3
• 极化性: 38.726177 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4