7-(3,6-dimethylpyrazin-2-yl)-4-(2-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 705646
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1)c1c(F)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22FN3O3/c1-14-12-25-15(2)21(26-14)16-10-17-13-27(8-9-30-22(17)20(11-16)29-3)23(28)18-6-4-5-7-19(18)24/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: OBEWIAXROBNVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-fluorobenzoyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-fluorobenzoyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-4-(2-fluorobenzoyl)-9-methoxy-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): 2.5119863
• LogD (pH = 7.4): 2.5120165
• Log P: 2.512017
• 摩尔折射率: 110.3496 cm^3
• 极化性: 43.083363 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.95
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2