3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide

• ChemBase编号: 744945
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCOCC1)c1ccccc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H23N3O4/c22-15(7-6-14-16(23)21-17(24)20-14)19-12-18(8-10-25-11-9-18)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,22)(H2,20,21,23,24)
• InChIKey: ULRDPKWRVDBGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.638144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.115686856
• LogD (pH = 7.4): 0.11324423
• Log P: 0.115718186
• 摩尔折射率: 90.8359 cm^3
• 极化性: 35.33408 Å^3
• 极化表面积: 96.53 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: 3
• Log P: -0.23
• LOG S: -2.83
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6