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

• ChemBase编号: 523303
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1c(scc1C(C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-11(2)14-10-22-17(19-14)16(20)18-9-15-13-6-4-3-5-12(13)7-8-21-15/h3-6,10-11,15H,7-9H2,1-2H3,(H,18,20)
• InChIKey: YIHTXUDCTGVPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.235945
• LogD (pH = 7.4): 3.235941
• Log P: 3.2359452
• 摩尔折射率: 87.1475 cm^3
• 极化性: 33.249737 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: 3.42
• LOG S: -4.43
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4