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

• ChemBase编号: 379977
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-10(2)17-18-11(3)15(22-17)16(20)19-13-8-12-6-4-5-7-14(12)21-9-13/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)
• InChIKey: ZMBSRIOSBKBDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0803993
• LogD (pH = 7.4): 3.0804558
• Log P: 3.0804565
• 摩尔折射率: 86.7912 cm^3
• 极化性: 33.23269 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.12
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3