7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 399392
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O3S/c29-25(24-4-2-14-32-24)28-12-13-30-23-6-5-19(15-20(23)18-28)17-27-10-7-21(8-11-27)31-22-3-1-9-26-16-22/h1-6,9,14-16,21H,7-8,10-13,17-18H2
• InChIKey: DXKBLBARDFINCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45245457
• LogD (pH = 7.4): 2.256401
• Log P: 2.955332
• 摩尔折射率: 125.2965 cm^3
• 极化性: 48.112186 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.12
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5