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

• ChemBase编号: 723350
• 分子式: C19H20FNO4
• 平均质量: 345.3648032
• 单一同位素质量: 345.13763635
• SMILES: C1(C(=O)NCCOc2ccc(F)cc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO4/c1-23-17-4-2-3-13-11-14(12-25-18(13)17)19(22)21-9-10-24-16-7-5-15(20)6-8-16/h2-8,14H,9-12H2,1H3,(H,21,22)
• InChIKey: YEKYTFLKDMLFCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7244973
• LogD (pH = 7.4): 2.7244973
• Log P: 2.7244973
• 摩尔折射率: 90.4684 cm^3
• 极化性: 35.016266 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.11
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6