9-methoxy-4-[(4-methylphenyl)methyl]-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 346098
• 分子式: C24H23F3N2O2
• 平均质量: 428.4468296
• 单一同位素质量: 428.17116265
• SMILES: c12c(c(cc(c1)c1ncc(C(F)(F)F)cc1)OC)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O2/c1-16-3-5-17(6-4-16)14-29-9-10-31-23-19(15-29)11-18(12-22(23)30-2)21-8-7-20(13-28-21)24(25,26)27/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: LDJOCPNRTKCIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methylphenyl)methyl]-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methylphenyl)methyl]-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methylbenzyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 3.4321768
• LogD (pH = 7.4): 5.0422153
• Log P: 5.3589215
• 摩尔折射率: 113.7929 cm^3
• 极化性: 43.997272 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.63
• LOG S: -5.83
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3