5-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 711233
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(oc(cc1)CO)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C17H19NO5/c1-21-13-3-2-12-6-11(10-22-16(12)7-13)8-18-17(20)15-5-4-14(9-19)23-15/h2-5,7,11,19H,6,8-10H2,1H3,(H,18,20)
• InChIKey: GOMFGERQBDGTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.44232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89124864
• LogD (pH = 7.4): 0.8912483
• Log P: 0.89124864
• 摩尔折射率: 84.0526 cm^3
• 极化性: 31.96687 Å^3
• 极化表面积: 80.93 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.43
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5