N-cyclohexyl-N-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 570535
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1oc(cc1)CN1CCCC1)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C22H29N3O2/c26-22(21-9-8-20(27-21)17-24-14-4-5-15-24)25(19-6-2-1-3-7-19)16-18-10-12-23-13-11-18/h8-13,19H,1-7,14-17H2
• InChIKey: APHXSLQUGCYWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42645222
• LogD (pH = 7.4): 2.2841763
• Log P: 2.9047515
• 摩尔折射率: 106.7518 cm^3
• 极化性: 40.886856 Å^3
• 极化表面积: 49.58 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: 2.72
• LOG S: -2.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6