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

• ChemBase编号: 514582
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-2-5-16-19-14(11-22-16)17(20)18-10-15-13-7-4-3-6-12(13)8-9-21-15/h3-4,6-7,11,15H,2,5,8-10H2,1H3,(H,18,20)
• InChIKey: CGKZWMHEEGQMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.577576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1375256
• LogD (pH = 7.4): 3.1375277
• Log P: 3.1375277
• 摩尔折射率: 87.174 cm^3
• 极化性: 33.244904 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5