4-(carbamoylmethoxy)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 587838
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: N(C(=O)c1ccc(OCC(=O)N)cc1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O4/c21-19(24)14-27-17-8-6-15(7-9-17)20(25)23(13-18-5-3-11-26-18)12-16-4-1-2-10-22-16/h1-11H,12-14H2,(H2,21,24)
• InChIKey: UIULJXXSQSRQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethoxy)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(carbamoylmethoxy)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(2-amino-2-oxoethoxy)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.880641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1399419
• LogD (pH = 7.4): 1.1573728
• Log P: 1.1576
• 摩尔折射率: 98.2368 cm^3
• 极化性: 37.584896 Å^3
• 极化表面积: 98.66 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: 1
• Log P: 0.96
• LOG S: -1.38
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8