1-cyclopentyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one

• ChemBase编号: 355763
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H26N2O3/c23-19-14-21(10-11-22(19)17-6-2-3-7-17)20(24)16-9-12-25-18-8-4-1-5-15(18)13-16/h1,4-5,8,16-17H,2-3,6-7,9-14H2
• InChIKey: IZDJMVLXYLDXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.430042
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.909324
• LogD (pH = 7.4): 1.9093242
• Log P: 1.9093242
• 摩尔折射率: 95.0327 cm^3
• 极化性: 37.021065 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2