N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 549331
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OCC2)cccc3)CCN1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C16H21N3O3/c20-15(17-6-8-19-9-7-18-16(19)21)13-5-10-22-14-4-2-1-3-12(14)11-13/h1-4,13H,5-11H2,(H,17,20)(H,18,21)
• InChIKey: DQZAVIAEVJTDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.710022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3482227
• LogD (pH = 7.4): 0.3482226
• Log P: 0.3482228
• 摩尔折射率: 81.8863 cm^3
• 极化性: 31.54129 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4