N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 554893
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)Cc1cc(F)ccc1)CC1CNCC1
• Canonical SMILES: Fc1cccc(c1)CN(C(=O)CC1CNCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23FN2O3/c22-18-3-1-2-16(8-18)12-24(21(25)10-15-6-7-23-11-15)13-17-4-5-19-20(9-17)27-14-26-19/h1-5,8-9,15,23H,6-7,10-14H2
• InChIKey: BFFKROZVWCMKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorobenzyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68319654
• LogD (pH = 7.4): -0.59077924
• Log P: 2.55751
• 摩尔折射率: 99.7965 cm^3
• 极化性: 38.78491 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6