4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 669459
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CCN(CC1)C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O2/c1-19-7-9-20(10-8-19)17(21)18-13-14-6-11-22-16-5-3-2-4-15(16)12-14/h2-5,14H,6-13H2,1H3,(H,18,21)
• InChIKey: DUTXYLGNEUKBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide
• 别名: 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.362646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18391134
• LogD (pH = 7.4): 1.1941189
• Log P: 1.3457856
• 摩尔折射率: 87.0546 cm^3
• 极化性: 33.67254 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2