7-(morpholin-4-ylmethyl)-4-(2,4,5-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 364463
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1)F
• InChI: InChI=1S/C21H21F3N2O3/c22-17-11-19(24)18(23)10-16(17)21(27)26-5-8-29-20-2-1-14(9-15(20)13-26)12-25-3-6-28-7-4-25/h1-2,9-11H,3-8,12-13H2
• InChIKey: ZBVOXDCFEACNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-(2,4,5-trifluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-(2,4,5-trifluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-(2,4,5-trifluorobenzoyl)-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): 1.7864574
• LogD (pH = 7.4): 2.7671337
• Log P: 2.8175173
• 摩尔折射率: 102.303 cm^3
• 极化性: 38.063126 Å^3
• 极化表面积: 42.01 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: 3.02
• LOG S: -2.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3