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

• ChemBase编号: 200250
• 分子式: C23H35NO4
• 平均质量: 389.5283
• 单一同位素质量: 389.25660861
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc2c(c1)OCO2)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C23H35NO4/c1-6-21(25)24(14-18-7-8-19-20(13-18)27-16-26-19)11-9-23(17(2)3)10-12-28-22(4,5)15-23/h7-8,13,17H,6,9-12,14-16H2,1-5H3
• InChIKey: CZCARHUUZYJPRS-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}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164256160
• PubChem CID: 3747445

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9824939
• LogD (pH = 7.4): 3.9824946
• Log P: 3.9824946
• 摩尔折射率: 109.9189 cm^3
• 极化性: 43.42434 Å^3
• 极化表面积: 48.0 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 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds