N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 324676
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3/c23-20(19-8-7-17(25-19)13-22-9-3-4-10-22)21-12-15-11-16-5-1-2-6-18(16)24-14-15/h1-2,5-8,15H,3-4,9-14H2,(H,21,23)
• InChIKey: DCQYRXDYTPDSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2089168
• LogD (pH = 7.4): 1.5414784
• Log P: 2.1634638
• 摩尔折射率: 96.8572 cm^3
• 极化性: 36.942337 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5