N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 525411
• 分子式: C16H18N2O3S2
• 平均质量: 350.45572
• 单一同位素质量: 350.07588445
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1csc(n1)SC
• InChI: InChI=1S/C16H18N2O3S2/c1-20-12-4-3-11-5-10(8-21-14(11)6-12)7-17-15(19)13-9-23-16(18-13)22-2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,19)
• InChIKey: OLRSYAODLFJSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.035461
• LogD (pH = 7.4): 3.035461
• Log P: 3.035461
• 摩尔折射率: 92.0369 cm^3
• 极化性: 35.337048 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5