N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 344218
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(N1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-19(2)18(23)21-10-8-20(9-11-21)17(22)15-7-12-24-16-6-4-3-5-14(16)13-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: HDDQWENKQYHGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7955746
• LogD (pH = 7.4): 0.7955749
• Log P: 0.7955749
• 摩尔折射率: 91.6797 cm^3
• 极化性: 35.212936 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1