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

• ChemBase编号: 319967
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(C(=O)NCCn2ccc3c2cccc3)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-25-19-8-4-6-16-13-17(14-26-20(16)19)21(24)22-10-12-23-11-9-15-5-2-3-7-18(15)23/h2-9,11,17H,10,12-14H2,1H3,(H,22,24)
• InChIKey: JNWSDDJQQJDJEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.061905
• LogD (pH = 7.4): 3.061905
• Log P: 3.061905
• 摩尔折射率: 99.772 cm^3
• 极化性: 39.85589 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 3.23
• LOG S: -4.51
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5