N-cyclohexyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 562005
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1oc(cc1)COC)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O3/c1-23-14-17-7-8-18(24-17)19(22)21(16-5-3-2-4-6-16)13-15-9-11-20-12-10-15/h7-12,16H,2-6,13-14H2,1H3
• InChIKey: ZEOSABOEIWFSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-cyclohexyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3237367
• LogD (pH = 7.4): 2.4317145
• Log P: 2.4333339
• 摩尔折射率: 92.2352 cm^3
• 极化性: 35.26304 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.42
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6