N-[(5-fluoro-1H-indol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 460410
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H19FN2O3/c1-25-18-4-2-3-12-7-14(11-26-19(12)18)20(24)22-10-16-9-13-8-15(21)5-6-17(13)23-16/h2-6,8-9,14,23H,7,10-11H2,1H3,(H,22,24)
• InChIKey: CRRIIZCSSOIYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.540206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.823684
• LogD (pH = 7.4): 2.823684
• Log P: 2.823684
• 摩尔折射率: 95.4928 cm^3
• 极化性: 37.65382 Å^3
• 极化表面积: 63.35 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: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4