7-(5-chloropyridin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 399304
• 分子式: C22H18ClFN2O3
• 平均质量: 412.8413232
• 单一同位素质量: 412.09899835
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)F)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H18ClFN2O3/c1-28-20-11-15(19-6-5-17(23)12-25-19)9-16-13-26(7-8-29-21(16)20)22(27)14-3-2-4-18(24)10-14/h2-6,9-12H,7-8,13H2,1H3
• InChIKey: AGPAWRIEPCMEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(3-fluorobenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-4-(3-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.070538
• LogD (pH = 7.4): 4.070988
• Log P: 4.070994
• 摩尔折射率: 108.1283 cm^3
• 极化性: 42.334324 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.5
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2