6-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 398341
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C20H20N2O2S/c1-3-14-5-4-6-16(9-14)24-17-11-22(12-17)20(23)15-7-8-18-19(10-15)25-13(2)21-18/h4-10,17H,3,11-12H2,1-2H3
• InChIKey: QNUNOVNQRDQBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• 别名: 6-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-2-methyl-1,3-benzothiazole

理论计算性质

Provided by Chembridge

• LOG S: -4.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.9

JChem

• 摩尔折射率: 98.3368 cm^3
• 极化性: 38.887943 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0242586
• LogD (pH = 7.4): 4.0248036
• Log P: 4.024811