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

• ChemBase编号: 479636
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)NCCc2c[nH]c3c2cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-25-19-8-4-5-14-11-16(13-26-20(14)19)21(24)22-10-9-15-12-23-18-7-3-2-6-17(15)18/h2-8,12,16,23H,9-11,13H2,1H3,(H,22,24)
• InChIKey: HJNPXNLZZAVDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.049642
• LogD (pH = 7.4): 3.049642
• Log P: 3.049642
• 摩尔折射率: 100.1539 cm^3
• 极化性: 39.85492 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.19
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5