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

• ChemBase编号: 824001
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N(C(=O)C1OCCC1)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(C(=O)C1CCCO1)Cc1ccccn1
• InChI: InChI=1S/C26H34N2O4/c1-30-25-17-20(13-14-23(25)32-22-10-4-2-3-5-11-22)18-28(19-21-9-6-7-15-27-21)26(29)24-12-8-16-31-24/h6-7,9,13-15,17,22,24H,2-5,8,10-12,16,18-19H2,1H3
• InChIKey: PWEOZQKBZSAZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.849903
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0842676
• LogD (pH = 7.4): 4.1017113
• Log P: 4.1019382
• 摩尔折射率: 123.0867 cm^3
• 极化性: 48.437454 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.5
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7