1-{2-methyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 440689
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(CC3OCCC3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H28N4O3/c1-15-4-5-16(13-18(15)24-7-6-21-20(24)26)19(25)23-10-8-22(9-11-23)14-17-3-2-12-27-17/h4-5,13,17H,2-3,6-12,14H2,1H3,(H,21,26)
• InChIKey: UQMSTRNRZWHYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52335286
• LogD (pH = 7.4): 0.75627047
• Log P: 0.87075025
• 摩尔折射率: 103.8591 cm^3
• 极化性: 39.407825 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4