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

• ChemBase编号: 371117
• 分子式: C23H25ClF3N3O3
• 平均质量: 483.9111096
• 单一同位素质量: 483.15365402
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OC)OCCN(C1)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCN(CC1)C(=O)C)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H25ClF3N3O3/c1-14(31)29-5-3-18(4-6-29)30-7-8-33-22-16(13-30)9-15(10-20(22)32-2)21-19(24)11-17(12-28-21)23(25,26)27/h9-12,18H,3-8,13H2,1-2H3
• InChIKey: SRWMHCSPLTWYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1154977
• LogD (pH = 7.4): 2.6939173
• Log P: 2.978772
• 摩尔折射率: 118.6662 cm^3
• 极化性: 46.20695 Å^3
• 极化表面积: 54.9 Å^2