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

• ChemBase编号: 735005
• 分子式: C24H22FNO4
• 平均质量: 407.4341832
• 单一同位素质量: 407.15328641
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1)c1c(F)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1F)c1cccc(c1)OC
• InChI: InChI=1S/C24H22FNO4/c1-28-19-7-5-6-16(13-19)17-12-18-15-26(10-11-30-23(18)22(14-17)29-2)24(27)20-8-3-4-9-21(20)25/h3-9,12-14H,10-11,15H2,1-2H3
• InChIKey: CXERDPPZWNJMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorobenzoyl)-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-fluorobenzoyl)-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluorobenzoyl)-9-methoxy-7-(3-methoxyphenyl)-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): 4.1411
• LogD (pH = 7.4): 4.1411
• Log P: 4.1411
• 摩尔折射率: 112.3156 cm^3
• 极化性: 43.84975 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.94
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2