N-(2,3-dihydro-1H-inden-2-yl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 629847
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)NC2Cc3c(C2)cccc3)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(20-16-11-14-5-1-2-6-15(14)12-16)18-8-7-17(23-18)13-21-9-3-4-10-21/h1-2,5-8,16H,3-4,9-13H2,(H,20,22)
• InChIKey: KUWDYKSBQNTUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.115827836
• LogD (pH = 7.4): 1.8661504
• Log P: 2.4877942
• 摩尔折射率: 90.7326 cm^3
• 极化性: 34.419216 Å^3
• 极化表面积: 45.48 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: 2.49
• LOG S: -3.95
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4