1-(7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 496886
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)Cc1cscn1
• InChI: InChI=1S/C25H28N4O3S/c30-25(13-21-17-33-18-27-21)29-10-11-31-24-4-3-19(12-20(24)16-29)15-28-8-5-22(6-9-28)32-23-2-1-7-26-14-23/h1-4,7,12,14,17-18,22H,5-6,8-11,13,15-16H2
• InChIKey: BKMAWYHIJITVQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4358371
• LogD (pH = 7.4): 1.3683084
• Log P: 2.067259
• 摩尔折射率: 127.2944 cm^3
• 极化性: 49.28213 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.93
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6