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

• ChemBase编号: 447035
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C1(C(=O)NCCn2cccc2)Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCCn1cccc1
• InChI: InChI=1S/C17H20N2O3/c1-21-15-4-5-16-13(11-15)10-14(12-22-16)17(20)18-6-9-19-7-2-3-8-19/h2-5,7-8,11,14H,6,9-10,12H2,1H3,(H,18,20)
• InChIKey: XFSFFPWKMIHUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(1H-pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-(pyrrol-1-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[2-(1H-pyrrol-1-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.387376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.043027
• LogD (pH = 7.4): 2.043027
• Log P: 2.043027
• 摩尔折射率: 83.4443 cm^3
• 极化性: 32.352173 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: 2.04
• LOG S: -3.13
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5