N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}propanamide

• ChemBase编号: 187366
• 分子式: C28H40N2O3
• 平均质量: 452.6288
• 单一同位素质量: 452.30389315
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN(C(=O)CC)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CCN(C(=O)CC)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H40N2O3/c1-7-26(31)30(20-22-8-12-24(13-9-22)29(4)5)18-16-28(17-19-33-27(2,3)21-28)23-10-14-25(32-6)15-11-23/h8-15H,7,16-21H2,1-6H3
• InChIKey: VRNJWDWDZJRJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}propanamide
• IUPAC传统名: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}propanamide

登记号

• PubChem SID: 164243276
• PubChem CID: 2901509

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.623664
• LogD (pH = 7.4): 4.7106204
• Log P: 4.7118497
• 摩尔折射率: 135.9892 cm^3
• 极化性: 52.38059 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds