1-(5-acetyl-2-methoxyphenyl)-3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 841124
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(N1CCCC1)(c1occc1)CNC(=O)Nc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC(c1ccco1)N1CCCC1)C(=O)C
• InChI: InChI=1S/C20H25N3O4/c1-14(24)15-7-8-18(26-2)16(12-15)22-20(25)21-13-17(19-6-5-11-27-19)23-9-3-4-10-23/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H2,21,22,25)
• InChIKey: UHXJWFJLSXDJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-methoxyphenyl)-3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(5-acetyl-2-methoxyphenyl)-3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-(5-acetyl-2-methoxyphenyl)-N'-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]urea

理论计算性质

JChem

• Acid pKa: 11.835568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.089977525
• LogD (pH = 7.4): 1.5662024
• Log P: 1.7699918
• 摩尔折射率: 103.5942 cm^3
• 极化性: 39.076656 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7