N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 821124
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N(C(=O)C1CC1)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N2O3/c1-29-24-16-19(11-14-23(24)30-22-9-4-2-3-5-10-22)17-27(25(28)20-12-13-20)18-21-8-6-7-15-26-21/h6-8,11,14-16,20,22H,2-5,9-10,12-13,17-18H2,1H3
• InChIKey: LHFOOAIXMYZPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.42043
• LogD (pH = 7.4): 4.4378753
• Log P: 4.4381022
• 摩尔折射率: 116.7462 cm^3
• 极化性: 45.90381 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.45
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7