8-methoxy-N-[2-(phenylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 699051
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: C1(C(=O)NCCSc2ccccc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-22-17-9-5-6-14-12-15(13-23-18(14)17)19(21)20-10-11-24-16-7-3-2-4-8-16/h2-9,15H,10-13H2,1H3,(H,20,21)
• InChIKey: VMAWAYOHELWMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(phenylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(phenylsulfanyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(phenylthio)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.308196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1079984
• LogD (pH = 7.4): 3.1079984
• Log P: 3.1079984
• 摩尔折射率: 96.7509 cm^3
• 极化性: 37.687996 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.47
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6