8-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 452034
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(n(c(cn1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C)SC
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C17H21N3O3S/c1-20-13(9-19-17(20)24-3)8-18-16(21)12-7-11-5-4-6-14(22-2)15(11)23-10-12/h4-6,9,12H,7-8,10H2,1-3H3,(H,18,21)
• InChIKey: PGGXJUFDTOJPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.885721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9051275
• LogD (pH = 7.4): 1.998532
• Log P: 1.9998933
• 摩尔折射率: 94.2736 cm^3
• 极化性: 36.301243 Å^3
• 极化表面积: 65.38 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: 1.4
• LOG S: -2.93
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5