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

• ChemBase编号: 555070
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCC1)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCCC1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H22N2O3/c20-16(12-19-8-3-6-17(19)21)18-11-13-7-9-22-15-5-2-1-4-14(15)10-13/h1-2,4-5,13H,3,6-12H2,(H,18,20)
• InChIKey: XJNZKKGFHOXTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7302552
• LogD (pH = 7.4): 0.7302552
• Log P: 0.7302552
• 摩尔折射率: 83.1299 cm^3
• 极化性: 32.22988 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.24
• LOG S: -2.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4