N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 645111
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H22N2O2S/c1-11(2)18-20-12(3)16(23-18)17(21)19-10-13-6-7-15-14(9-13)5-4-8-22-15/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,21)
• InChIKey: LJRXSSQXCDKFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.387953
• LogD (pH = 7.4): 3.3880095
• Log P: 3.3880105
• 摩尔折射率: 92.2456 cm^3
• 极化性: 34.991978 Å^3
• 极化表面积: 51.22 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: 3.81
• LOG S: -4.86
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4