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

• ChemBase编号: 829437
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCOc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-19(2)18(22)21-10-8-20(9-11-21)14-15-7-12-23-17-6-4-3-5-16(17)13-15/h3-6,15H,7-14H2,1-2H3
• InChIKey: KDHPHTDQTOVLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63043505
• LogD (pH = 7.4): 1.080294
• Log P: 1.5694617
• 摩尔折射率: 91.9513 cm^3
• 极化性: 35.438988 Å^3
• 极化表面积: 36.02 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: 2.85
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2