N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 314001
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: N1C(Cc2cscc2)(CCC(=O)NCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccsc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4S/c24-19(22-12-16-13-26-17-3-1-2-4-18(17)27-16)5-8-21(9-6-20(25)23-21)11-15-7-10-28-14-15/h1-4,7,10,14,16H,5-6,8-9,11-13H2,(H,22,24)(H,23,25)
• InChIKey: RPQZUTVTFAYBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9925138
• LogD (pH = 7.4): 1.9925138
• Log P: 1.9925139
• 摩尔折射率: 105.2656 cm^3
• 极化性: 41.18063 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.9
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7