N-[(4-methoxyphenyl)methyl]-N-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}propanamide

• ChemBase编号: 191076
• 分子式: C29H35NO3
• 平均质量: 445.5931
• 单一同位素质量: 445.26169399
• SMILES: N(C(=O)CC)(CCC(c1ccc(OC(C)C)cc1)c1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)CCC(c1ccc(cc1)OC(C)C)c1ccccc1
• InChI: InChI=1S/C29H35NO3/c1-5-29(31)30(21-23-11-15-26(32-4)16-12-23)20-19-28(24-9-7-6-8-10-24)25-13-17-27(18-14-25)33-22(2)3/h6-18,22,28H,5,19-21H2,1-4H3
• InChIKey: IFZXLUFTXQBRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}propanamide
• IUPAC传统名: N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164246986
• PubChem CID: 3840646

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1786385
• LogD (pH = 7.4): 6.1786394
• Log P: 6.1786394
• 摩尔折射率: 134.2048 cm^3
• 极化性: 52.36387 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11
• 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