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

• ChemBase编号: 373171
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: C1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C21H21FN2O3/c1-24(11-17-10-14-9-16(22)6-7-18(14)23-17)21(25)15-8-13-4-3-5-19(26-2)20(13)27-12-15/h3-7,9-10,15,23H,8,11-12H2,1-2H3
• InChIKey: JCIHTPIBJIGXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0473602
• LogD (pH = 7.4): 3.0473602
• Log P: 3.0473602
• 摩尔折射率: 100.3895 cm^3
• 极化性: 39.493668 Å^3
• 极化表面积: 54.56 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: 2.9
• LOG S: -4.36
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4