N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 344925
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O4/c1-21-12-17(20)18-9-14-4-5-19(11-14)10-13-2-3-15-16(8-13)23-7-6-22-15/h2-3,8,14H,4-7,9-12H2,1H3,(H,18,20)
• InChIKey: YWQMWSFOLKQLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.84025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4070818
• LogD (pH = 7.4): -0.6375572
• Log P: 0.34126678
• 摩尔折射率: 86.9553 cm^3
• 极化性: 33.92219 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.12
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6