8-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 354028
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: C1(C(=O)NCCSc2ccc(cc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H23NO3S/c1-14-6-8-17(9-7-14)25-11-10-21-20(22)16-12-15-4-3-5-18(23-2)19(15)24-13-16/h3-9,16H,10-13H2,1-2H3,(H,21,22)
• InChIKey: NFNJUNHHYXHXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{2-[(4-methylphenyl)thio]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.381009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.62142
• LogD (pH = 7.4): 3.62142
• Log P: 3.62142
• 摩尔折射率: 101.7921 cm^3
• 极化性: 39.451557 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: 3.7
• LOG S: -4.97
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6