3-(3-ethylphenoxy)-N-(2-methyl-1,3-benzothiazol-5-yl)azetidine-1-carboxamide

• ChemBase编号: 763004
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)Nc2cc3nc(sc3cc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H21N3O2S/c1-3-14-5-4-6-16(9-14)25-17-11-23(12-17)20(24)22-15-7-8-19-18(10-15)21-13(2)26-19/h4-10,17H,3,11-12H2,1-2H3,(H,22,24)
• InChIKey: IATPBFCQBNKFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethylphenoxy)-N-(2-methyl-1,3-benzothiazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(3-ethylphenoxy)-N-(2-methyl-1,3-benzothiazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(3-ethylphenoxy)-N-(2-methyl-1,3-benzothiazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.870972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0772767
• LogD (pH = 7.4): 4.0783205
• Log P: 4.0783353
• 摩尔折射率: 102.7981 cm^3
• 极化性: 40.221867 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4