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

• ChemBase编号: 578204
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(n(ccc1)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cccn1C
• InChI: InChI=1S/C17H20N2O3/c1-19-8-4-6-14(19)17(20)18-10-12-9-13-5-3-7-15(21-2)16(13)22-11-12/h3-8,12H,9-11H2,1-2H3,(H,18,20)
• InChIKey: INGCTQZTSAMQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-methylpyrrole-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.762495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9019119
• LogD (pH = 7.4): 1.901912
• Log P: 1.901912
• 摩尔折射率: 84.5013 cm^3
• 极化性: 32.064823 Å^3
• 极化表面积: 52.49 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: 2.78
• LOG S: -3.77
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4