N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 826060
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C18H22N2O3S/c1-3-5-16-20-14(11-24-16)18(21)19-9-12-8-13-6-4-7-15(22-2)17(13)23-10-12/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H,19,21)
• InChIKey: VSFAKKMVUWBSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9911606
• LogD (pH = 7.4): 2.991163
• Log P: 2.991163
• 摩尔折射率: 93.4733 cm^3
• 极化性: 35.847153 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.26
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6