4-(2-fluoroethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 645789
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)CCF)C)cccc2OC
• Canonical SMILES: FCCN1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C23H25FN2O3/c1-15-11-19(25-22-18(15)5-4-6-20(22)27-2)16-12-17-14-26(8-7-24)9-10-29-23(17)21(13-16)28-3/h4-6,11-13H,7-10,14H2,1-3H3
• InChIKey: OKEBOIBCBVODTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoroethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2-fluoroethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-fluoroethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-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): 3.4860084
• LogD (pH = 7.4): 4.1544914
• Log P: 4.1752453
• 摩尔折射率: 110.3482 cm^3
• 极化性: 45.056602 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.11
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4