2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 728480
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O4/c20-14(10-19-15(21)9-18-16(19)22)17-8-11-5-6-23-13-4-2-1-3-12(13)7-11/h1-4,11H,5-10H2,(H,17,20)(H,18,22)
• InChIKey: SYHQRZWACINARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.918105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14035614
• LogD (pH = 7.4): -0.140369
• Log P: -0.14035597
• 摩尔折射率: 81.9181 cm^3
• 极化性: 31.656094 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.35
• LOG S: -3.12
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4