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

• ChemBase编号: 391262
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C27H28N2O4/c30-25(28-17-22-18-32-23-7-3-4-8-24(23)33-22)11-13-27(14-12-26(31)29-27)16-19-9-10-20-5-1-2-6-21(20)15-19/h1-10,15,22H,11-14,16-18H2,(H,28,30)(H,29,31)
• InChIKey: UXTWHOISLFYLGE-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-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.100636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2015486
• LogD (pH = 7.4): 3.2015486
• Log P: 3.2015488
• 摩尔折射率: 124.61 cm^3
• 极化性: 49.997833 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: 3.95
• LOG S: -4.18
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7