N-(1H-indol-6-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 670022
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(C(=O)NCc2cc3[nH]ccc3cc2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H20N2O3/c1-24-18-4-2-3-15-10-16(12-25-19(15)18)20(23)22-11-13-5-6-14-7-8-21-17(14)9-13/h2-9,16,21H,10-12H2,1H3,(H,22,23)
• InChIKey: OOPPPFNZVLSFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1H-indol-6-ylmethyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1H-indol-6-ylmethyl)-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.280191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.760981
• LogD (pH = 7.4): 2.760981
• Log P: 2.760981
• 摩尔折射率: 95.3989 cm^3
• 极化性: 38.007942 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: 2.47
• LOG S: -3.76
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4