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

• ChemBase编号: 371833
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H22N2O2S/c1-11(2)18-20-12(3)16(23-18)17(21)19-10-15-14-7-5-4-6-13(14)8-9-22-15/h4-7,11,15H,8-10H2,1-3H3,(H,19,21)
• InChIKey: MMJJIUMUZPWKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1138468
• LogD (pH = 7.4): 3.1139038
• Log P: 3.1139045
• 摩尔折射率: 91.8951 cm^3
• 极化性: 35.00437 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: 2.97
• LOG S: -4.15
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4