1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 471092
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(nnnc1)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C25H30N6O3/c32-25(17-31-19-26-27-28-31)30-12-13-33-24-7-6-21(14-22(24)16-30)15-29-10-8-23(9-11-29)34-18-20-4-2-1-3-5-20/h1-7,14,19,23H,8-13,15-18H2
• InChIKey: CREXIFFIQMEFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-(1H-tetrazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3400391
• LogD (pH = 7.4): 0.41897362
• Log P: 1.4934374
• 摩尔折射率: 141.9724 cm^3
• 极化性: 49.32439 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.29
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7