1-(4-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 387815
• 分子式: C23H26F3N3O3
• 平均质量: 449.4660496
• 单一同位素质量: 449.19262637
• SMILES: c12c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O3/c1-15(30)28-7-5-19(6-8-28)29-9-10-32-22-17(14-29)11-16(12-21(22)31-2)20-4-3-18(13-27-20)23(24,25)26/h3-4,11-13,19H,5-10,14H2,1-2H3
• InChIKey: BGLNICKIIIZQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 0.5024025
• LogD (pH = 7.4): 2.0867636
• Log P: 2.3747272
• 摩尔折射率: 113.8614 cm^3
• 极化性: 44.251648 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2