2,6,8-trimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline

• ChemBase编号: 699454
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)CC(C1)Oc1ccccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C22H22N2O2/c1-14-9-15(2)21-19(10-14)20(11-16(3)23-21)22(25)24-12-18(13-24)26-17-7-5-4-6-8-17/h4-11,18H,12-13H2,1-3H3
• InChIKey: JHGMNLTZXXRQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,8-trimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline
• IUPAC传统名: 2,6,8-trimethyl-4-(3-phenoxyazetidine-1-carbonyl)quinoline
• 别名: 2,6,8-trimethyl-4-[(3-phenoxy-1-azetidinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.114412
• LogD (pH = 7.4): 4.119334
• Log P: 4.1193976
• 摩尔折射率: 101.7784 cm^3
• 极化性: 40.163578 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3