N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 766994
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-10(2)17-19-11(3)15(23-17)16(20)18-8-12-9-21-13-6-4-5-7-14(13)22-12/h4-7,10,12H,8-9H2,1-3H3,(H,18,20)
• InChIKey: HGIBPVXLQSMZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7113142
• LogD (pH = 7.4): 2.711371
• Log P: 2.711372
• 摩尔折射率: 87.9758 cm^3
• 极化性: 33.938194 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.9
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4