1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 509821
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H20N2O3S/c1-12-16(23-11-18-12)6-7-17(20)19-9-15(10-19)22-14-5-3-4-13(8-14)21-2/h3-5,8,11,15H,6-7,9-10H2,1-2H3
• InChIKey: UBXGAHXBGVAXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(3-methoxyphenoxy)-1-azetidinyl]-3-oxopropyl}-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9928617
• LogD (pH = 7.4): 1.9931909
• Log P: 1.9931952
• 摩尔折射率: 88.0368 cm^3
• 极化性: 34.20764 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6