N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 521583
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-18-6-4-5-16-11-15(14-26-20(16)18)12-22-21(24)19-8-7-17(27-19)13-23-9-2-3-10-23/h4-8,15H,2-3,9-14H2,1H3,(H,22,24)
• InChIKey: AGVZSIOSZJOXBS-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]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36658806
• LogD (pH = 7.4): 1.3838072
• Log P: 2.0057926
• 摩尔折射率: 103.3204 cm^3
• 极化性: 39.471405 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6