N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 319256
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1C(Cc2occc2)(CCC(=O)NCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O5/c24-19(22-13-16-14-27-17-5-1-2-6-18(17)28-16)7-9-21(10-8-20(25)23-21)12-15-4-3-11-26-15/h1-6,11,16H,7-10,12-14H2,(H,22,24)(H,23,25)
• InChIKey: FMTQUUJGTCYLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.480408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.043617
• LogD (pH = 7.4): 1.0436169
• Log P: 1.0436171
• 摩尔折射率: 100.6611 cm^3
• 极化性: 39.401703 Å^3
• 极化表面积: 89.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.29
• 极化表面积: 89.8 Å^2
• 可自由旋转的化学键: 7