3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 435860
• 分子式: C23H19N3O4S
• 平均质量: 433.47966
• 单一同位素质量: 433.1096271
• SMILES: c1(cc(no1)Cc1cc2c(OCO2)cc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H19N3O4S/c27-23(24-12-18-13-31-22(25-18)10-15-4-2-1-3-5-15)21-11-17(26-30-21)8-16-6-7-19-20(9-16)29-14-28-19/h1-7,9,11,13H,8,10,12,14H2,(H,24,27)
• InChIKey: DVNHXEPNAQWFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.261182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.342792
• LogD (pH = 7.4): 3.3431365
• Log P: 3.3431945
• 摩尔折射率: 114.8943 cm^3
• 极化性: 43.58244 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.76
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7