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

• ChemBase编号: 317175
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O3S/c30-26(16-24-4-2-14-33-24)29-12-13-31-25-6-5-20(15-21(25)19-29)18-28-10-7-22(8-11-28)32-23-3-1-9-27-17-23/h1-6,9,14-15,17,22H,7-8,10-13,16,18-19H2
• InChIKey: JRPVABMGFABXJM-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-(thiophen-2-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-(thiophen-2-yl)ethanone
• 别名: 7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-4-(2-thienylacetyl)-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): 0.4326005
• LogD (pH = 7.4): 2.2365491
• Log P: 2.9354975
• 摩尔折射率: 129.3479 cm^3
• 极化性: 50.149906 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6