ethyl 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine-1-carboxylate

• ChemBase编号: 478630
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)OCC)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c1-2-22-18(21)20-10-8-19(9-11-20)14-15-7-12-23-17-6-4-3-5-16(17)13-15/h3-6,15H,2,7-14H2,1H3
• InChIKey: IQPBNYPHZSXUPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.289003
• LogD (pH = 7.4): 1.9824064
• Log P: 2.431754
• 摩尔折射率: 89.8534 cm^3
• 极化性: 34.99735 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4