4-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 607965
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(ncc(s1)CN1CC(C1)Oc1cc(OC)ccc1)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O3S/c1-22-14-3-2-4-15(9-14)24-16-11-20(12-16)13-17-10-19-18(25-17)21-5-7-23-8-6-21/h2-4,9-10,16H,5-8,11-13H2,1H3
• InChIKey: FUVBUONRXKDTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9791582
• LogD (pH = 7.4): 2.6343207
• Log P: 2.6542888
• 摩尔折射率: 97.2862 cm^3
• 极化性: 37.543724 Å^3
• 极化表面积: 47.06 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.2
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 6