N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 440882
• 分子式: C26H39NO4
• 平均质量: 429.59216
• 单一同位素质量: 429.28790873
• SMILES: C(=O)(N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC)C1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)C1CCOC(C1)(C)C)C1CC1
• InChI: InChI=1S/C26H39NO4/c1-26(2)17-20(14-15-30-26)25(28)27(21-11-12-21)18-19-10-13-23(29-3)24(16-19)31-22-8-6-4-5-7-9-22/h10,13,16,20-22H,4-9,11-12,14-15,17-18H2,1-3H3
• InChIKey: NMCTYEMKNOCWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6537538
• LogD (pH = 7.4): 4.6537557
• Log P: 4.6537557
• 摩尔折射率: 122.4324 cm^3
• 极化性: 48.222813 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.5
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6