1-(2-ethoxyethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 739299
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCN(CC1)CCOCC)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O3/c1-2-23-14-12-20-8-10-21(11-9-20)19(22)17-7-13-24-18-6-4-3-5-16(18)15-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: KJSQQAUOOHUHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38880038
• LogD (pH = 7.4): 1.6545823
• Log P: 1.7647065
• 摩尔折射率: 94.7305 cm^3
• 极化性: 36.912334 Å^3
• 极化表面积: 42.01 Å^2