N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 641455
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(N2CCCC2)(C(=O)NCCC2Oc3c(OC2)cccc3)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-19(20(10-3-4-11-20)22-13-5-6-14-22)21-12-9-16-15-24-17-7-1-2-8-18(17)25-16/h1-2,7-8,16H,3-6,9-15H2,(H,21,23)
• InChIKey: GYDSXSXMODUOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6911596
• LogD (pH = 7.4): 0.9037756
• Log P: 2.508113
• 摩尔折射率: 96.3676 cm^3
• 极化性: 38.01305 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5