3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea

• ChemBase编号: 676945
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2ccc(cc2)OC)CC(NC(=O)NCc2occc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCCC(C1)NC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-9-7-15(8-10-17)19(24)23-11-3-2-5-16(14-23)22-20(25)21-13-18-6-4-12-27-18/h4,6-10,12,16H,2-3,5,11,13-14H2,1H3,(H2,21,22,25)
• InChIKey: OINAHDGQLCRLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea
• IUPAC传统名: 3-(furan-2-ylmethyl)-1-[1-(4-methoxybenzoyl)azepan-3-yl]urea
• 别名: N-(2-furylmethyl)-N'-[1-(4-methoxybenzoyl)azepan-3-yl]urea

理论计算性质

JChem

• Acid pKa: 14.14241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.720413
• LogD (pH = 7.4): 1.7204132
• Log P: 1.7204132
• 摩尔折射率: 101.1757 cm^3
• 极化性: 38.515587 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5