N-{2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 185563
• 分子式: C29H35NO4
• 平均质量: 461.5925
• 单一同位素质量: 461.25660861
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CCC1(c2ccc(cc2)C)CC(OCC1)(C)C)c1occc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccco1)CCC1(CCOC(C1)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C29H35NO4/c1-22-7-11-24(12-8-22)29(16-19-34-28(2,3)21-29)15-17-30(27(31)26-6-5-18-33-26)20-23-9-13-25(32-4)14-10-23/h5-14,18H,15-17,19-21H2,1-4H3
• InChIKey: YNFWTQNBZFWAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide

登记号

• PubChem SID: 164241473
• PubChem CID: 3775476

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.331113
• LogD (pH = 7.4): 5.331113
• Log P: 5.331113
• 摩尔折射率: 135.0363 cm^3
• 极化性: 51.877903 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8
• 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