2,6-dimethyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)phenyl acetate

• ChemBase编号: 541823
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)N(CCN1)CCNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCCN1CCNC1=O
• InChI: InChI=1S/C16H23N3O3/c1-11-8-14(9-12(2)15(11)22-13(3)20)10-17-4-6-19-7-5-18-16(19)21/h8-9,17H,4-7,10H2,1-3H3,(H,18,21)
• InChIKey: XVUBFDXFROZLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)phenyl acetate
• 别名: 2,6-dimethyl-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• Acid pKa: 13.774111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8832482
• LogD (pH = 7.4): -0.37607196
• Log P: 1.1298429
• 摩尔折射率: 84.4155 cm^3
• 极化性: 32.486412 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7