N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 198458
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CCC1(CC(OCC1)(C)C)C(C)C)c1occc1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccc2c(c1)OCO2)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C25H33NO5/c1-18(2)25(10-13-31-24(3,4)16-25)9-11-26(23(27)21-6-5-12-28-21)15-19-7-8-20-22(14-19)30-17-29-20/h5-8,12,14,18H,9-11,13,15-17H2,1-4H3
• InChIKey: QCSPUPYGJQOHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]furan-2-carboxamide

登记号

• PubChem SID: 164254368
• PubChem CID: 4364811

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1963797
• LogD (pH = 7.4): 4.1963797
• Log P: 4.1963797
• 摩尔折射率: 118.3534 cm^3
• 极化性: 46.001106 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2-3 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds