ethyl 4-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate

• ChemBase编号: 538558
• 分子式: C28H33ClF3N3O5
• 平均质量: 584.0269296
• 单一同位素质量: 583.20608351
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C28H33ClF3N3O5/c1-2-37-27(36)34-7-5-21(6-8-34)35-9-11-39-26-19(16-35)12-18(13-24(26)40-17-22-4-3-10-38-22)25-23(29)14-20(15-33-25)28(30,31)32/h12-15,21-22H,2-11,16-17H2,1H3
• InChIKey: HAJNTHXQEZFDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-9-(tetrahydro-2-furanylmethoxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.520348
• LogD (pH = 7.4): 4.0936427
• Log P: 4.3734603
• 摩尔折射率: 143.2931 cm^3
• 极化性: 56.10891 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.16
• LOG S: -7.42
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5