N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 193129
• 分子式: C29H33NO4
• 平均质量: 459.57662
• 单一同位素质量: 459.24095854
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)CC)Cc1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C29H33NO4/c1-4-29(31)30(19-22-10-13-25(14-11-22)34-21(2)3)17-16-26(23-8-6-5-7-9-23)24-12-15-27-28(18-24)33-20-32-27/h5-15,18,21,26H,4,16-17,19-20H2,1-3H3
• InChIKey: HBYXWPJGCVXNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164249039
• PubChem CID: 3580889

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.959543
• LogD (pH = 7.4): 5.959544
• Log P: 5.959544
• 摩尔折射率: 133.5085 cm^3
• 极化性: 52.282024 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds