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

• ChemBase编号: 832056
• 分子式: C14H16F3NO3S
• 平均质量: 335.3419496
• 单一同位素质量: 335.08029904
• SMILES: C1(C(=O)NCCSC(F)(F)F)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C14H16F3NO3S/c1-20-11-4-2-3-9-7-10(8-21-12(9)11)13(19)18-5-6-22-14(15,16)17/h2-4,10H,5-8H2,1H3,(H,18,19)
• InChIKey: BTIYKHIHGDCSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.070624
• LogD (pH = 7.4): 3.0706239
• Log P: 3.070624
• 摩尔折射率: 77.0523 cm^3
• 极化性: 29.379448 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: 3.21
• LOG S: -4.39
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6