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

• ChemBase编号: 462058
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: C(c1cnc(c2cc3c(c(c2)OC)OCCNC3)cc1)(F)(F)F
• Canonical SMILES: COc1cc(cc2c1OCCNC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2/c1-22-14-7-10(6-11-8-20-4-5-23-15(11)14)13-3-2-12(9-21-13)16(17,18)19/h2-3,6-7,9,20H,4-5,8H2,1H3
• InChIKey: KAWMXLBYPRTFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• 别名: 9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18352433
• LogD (pH = 7.4): 1.4232789
• Log P: 2.737979
• 摩尔折射率: 78.8444 cm^3
• 极化性: 30.881947 Å^3
• 极化表面积: 43.38 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: 1
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 2