2,3,6-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 848443
• 分子式: C18H16F3NO3
• 平均质量: 351.3197496
• 单一同位素质量: 351.10822804
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(c(ccc1F)F)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H16F3NO3/c1-24-12-3-2-11-6-10(9-25-15(11)7-12)8-22-18(23)16-13(19)4-5-14(20)17(16)21/h2-5,7,10H,6,8-9H2,1H3,(H,22,23)
• InChIKey: FHVMITPLTYKIGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 2,3,6-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 2,3,6-trifluoro-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.179978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1064556
• LogD (pH = 7.4): 3.1063926
• Log P: 3.1064565
• 摩尔折射率: 85.6175 cm^3
• 极化性: 31.776459 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.96
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4