4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-propyl-1,3-thiazole

• ChemBase编号: 615160
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H20N2O2S/c1-3-5-16-18-14(11-22-16)17(20)19-9-8-15(19)12-6-4-7-13(10-12)21-2/h4,6-7,10-11,15H,3,5,8-9H2,1-2H3
• InChIKey: VTZRMDPGOODGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-propyl-1,3-thiazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-propyl-1,3-thiazole
• 别名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-propyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0990522
• LogD (pH = 7.4): 3.0990543
• Log P: 3.0990543
• 摩尔折射率: 87.0772 cm^3
• 极化性: 33.30811 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5