N-(propan-2-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]acetamide

• ChemBase编号: 660066
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(NC(C)C)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)21-20(24)15-23-10-8-22(9-11-23)14-17-7-12-25-19-6-4-3-5-18(19)13-17/h3-6,16-17H,7-15H2,1-2H3,(H,21,24)
• InChIKey: JWUOMNANJHJXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-isopropyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]acetamide
• 别名: N-isopropyl-2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.731381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88478774
• LogD (pH = 7.4): 0.88150215
• Log P: 1.8968605
• 摩尔折射率: 101.1809 cm^3
• 极化性: 39.516026 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5