N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-N-methyl-1-phenylcyclopentane-1-carboxamide

• ChemBase编号: 184560
• 分子式: C27H35NO4
• 平均质量: 437.5711
• 单一同位素质量: 437.25660861
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)N(CC1(c2cc(c(cc2)OC)OC)CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)C1(CCOCC1)CN(C(=O)C1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C27H35NO4/c1-28(25(29)27(13-7-8-14-27)21-9-5-4-6-10-21)20-26(15-17-32-18-16-26)22-11-12-23(30-2)24(19-22)31-3/h4-6,9-12,19H,7-8,13-18,20H2,1-3H3
• InChIKey: BDPBXGFOZLKEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-N-methyl-1-phenylcyclopentane-1-carboxamide
• IUPAC传统名: N-{[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl}-N-methyl-1-phenylcyclopentane-1-carboxamide

登记号

• PubChem SID: 164240470
• PubChem CID: 3733298

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3940644
• LogD (pH = 7.4): 4.394065
• Log P: 4.394065
• 摩尔折射率: 126.1695 cm^3
• 极化性: 49.338554 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

• 分类: Derivatives & analogs of Natural Compounds