3-(furan-2-ylmethyl)-5-(1-propanoylpiperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 366702
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-9-19(14-7-10-21(11-8-14)16(23)4-2)17(24)22(18(25)20-19)13-15-6-5-12-26-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,20,25)
• InChIKey: HKSLRWISQGEBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-ylmethyl)-5-(1-propanoylpiperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(furan-2-ylmethyl)-5-(1-propanoylpiperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-(2-furylmethyl)-5-(1-propionyl-4-piperidinyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.224247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5848247
• LogD (pH = 7.4): 1.5847613
• Log P: 1.5848256
• 摩尔折射率: 95.6971 cm^3
• 极化性: 37.040203 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.5
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3