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

• ChemBase编号: 774304
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H28N2O2S/c23-20(17-5-12-24-19-4-2-1-3-16(19)15-17)22-10-8-21(9-11-22)18-6-13-25-14-7-18/h1-4,17-18H,5-15H2
• InChIKey: SHONGFWDNQVTCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.01707112
• LogD (pH = 7.4): 1.7509831
• Log P: 2.3075342
• 摩尔折射率: 103.3915 cm^3
• 极化性: 40.394634 Å^3
• 极化表面积: 32.78 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: 3.08
• LOG S: -4.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2