N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 452379
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c24-19(22-16-6-1-2-7-16)10-11-20(25)23(15-18-9-5-13-26-18)14-17-8-3-4-12-21-17/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14-15H2,(H,22,24)
• InChIKey: IKFWVKNKWZJSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(furan-2-ylmethyl)-N'-(pyridin-2-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.056916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3686833
• LogD (pH = 7.4): 1.3861269
• Log P: 1.3863542
• 摩尔折射率: 97.2217 cm^3
• 极化性: 37.83982 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.47
• LOG S: -1.75
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8