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

• ChemBase编号: 350227
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C20H23NO3S/c1-21(12-14-6-4-8-17(10-14)25-3)20(22)16-11-15-7-5-9-18(23-2)19(15)24-13-16/h4-10,16H,11-13H2,1-3H3
• InChIKey: IIMZVBBZMATYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5141122
• LogD (pH = 7.4): 3.5141122
• Log P: 3.5141122
• 摩尔折射率: 101.968 cm^3
• 极化性: 39.524628 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.32
• LOG S: -4.64
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5