N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 723851
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: N(C(=O)c1occc1)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C25H26N2O3/c28-25(24-13-7-15-29-24)27(18-22-11-4-5-14-26-22)17-21-10-6-12-23(16-21)30-19-20-8-2-1-3-9-20/h1-2,4-7,10-16,20H,3,8-9,17-19H2
• InChIKey: HYMDDRZCFUIVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2212625
• LogD (pH = 7.4): 4.2386937
• Log P: 4.238921
• 摩尔折射率: 117.1916 cm^3
• 极化性: 44.595364 Å^3
• 极化表面积: 55.57 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: 3.7
• LOG S: -5.98
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8