3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 619344
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: n1c2c(sc1CNC(=O)C1ON=C(C1)Cc1cc3c(OCO3)cc1)CCCC2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc2c(c1)OCO2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H21N3O4S/c24-20(21-10-19-22-14-3-1-2-4-18(14)28-19)17-9-13(23-27-17)7-12-5-6-15-16(8-12)26-11-25-15/h5-6,8,17H,1-4,7,9-11H2,(H,21,24)
• InChIKey: FGBXTGZHUBASFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.233639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9096956
• LogD (pH = 7.4): 2.9113238
• Log P: 2.9113503
• 摩尔折射率: 101.8212 cm^3
• 极化性: 39.661636 Å^3
• 极化表面积: 82.04 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.01
• 极化表面积: 82.04 Å^2
• 可自由旋转的化学键: 5