2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 767484
• 分子式: C15H18ClN3O4
• 平均质量: 339.77412
• 单一同位素质量: 339.09858375
• SMILES: C1(=O)N(CCNC(=O)Cc2c(cc3c(c2)OCCO3)Cl)CCN1
• Canonical SMILES: O=C(Cc1cc2OCCOc2cc1Cl)NCCN1CCNC1=O
• InChI: InChI=1S/C15H18ClN3O4/c16-11-9-13-12(22-5-6-23-13)7-10(11)8-14(20)17-1-3-19-4-2-18-15(19)21/h7,9H,1-6,8H2,(H,17,20)(H,18,21)
• InChIKey: HCJPEGHEZHMYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.769313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10904917
• LogD (pH = 7.4): 0.10904756
• Log P: 0.10904921
• 摩尔折射率: 83.7414 cm^3
• 极化性: 32.352108 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -3.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5