4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 500010
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(ncc(s1)CN1CC(Oc2c(cccc2C)C)C1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-4-3-5-15(2)18(14)24-16-11-21(12-16)13-17-10-20-19(25-17)22-6-8-23-9-7-22/h3-5,10,16H,6-9,11-13H2,1-2H3
• InChIKey: GLPOIXLVTMXCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0842202
• LogD (pH = 7.4): 3.8138885
• Log P: 3.8388028
• 摩尔折射率: 100.9054 cm^3
• 极化性: 38.535694 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.15
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5