N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 444301
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N(C(=O)C1CCOCC1)(Cc1cc2c(OCO2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccncc1)Cc1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C20H22N2O4/c23-20(17-5-9-24-10-6-17)22(12-15-3-7-21-8-4-15)13-16-1-2-18-19(11-16)26-14-25-18/h1-4,7-8,11,17H,5-6,9-10,12-14H2
• InChIKey: VWVOJFAQUYJNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5829763
• LogD (pH = 7.4): 1.6909573
• Log P: 1.6925769
• 摩尔折射率: 95.8452 cm^3
• 极化性: 37.39676 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.59
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5