methyl 2-{4-[1-(furan-2-ylmethyl)-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 342915
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(=O)OC)cccc2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C25H29N3O6/c1-3-12-25(23(31)28(24(32)26-25)16-18-7-6-15-34-18)17-10-13-27(14-11-17)21(29)19-8-4-5-9-20(19)22(30)33-2/h4-9,15,17H,3,10-14,16H2,1-2H3,(H,26,32)
• InChIKey: JWUPYVMYOUSGDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[1-(furan-2-ylmethyl)-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{4-[1-(furan-2-ylmethyl)-2,5-dioxo-4-propylimidazolidin-4-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 2-({4-[1-(2-furylmethyl)-2,5-dioxo-4-propyl-4-imidazolidinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.776713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7419388
• LogD (pH = 7.4): 2.741761
• Log P: 2.7419412
• 摩尔折射率: 123.766 cm^3
• 极化性: 47.179054 Å^3
• 极化表面积: 109.16 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.5
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 5