7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2-methoxyphenyl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 559825
• 分子式: C28H28ClF3N2O4
• 平均质量: 548.9811296
• 单一同位素质量: 548.16896973
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C28H28ClF3N2O4/c1-35-24-7-3-2-5-18(24)15-34-8-10-37-27-20(16-34)11-19(12-25(27)38-17-22-6-4-9-36-22)26-23(29)13-21(14-33-26)28(30,31)32/h2-3,5,7,11-14,22H,4,6,8-10,15-17H2,1H3
• InChIKey: KLRIDZYHZXDULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2-methoxyphenyl)methyl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-[(2-methoxyphenyl)methyl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-methoxybenzyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2919264
• LogD (pH = 7.4): 5.5899267
• Log P: 5.7104626
• 摩尔折射率: 138.2744 cm^3
• 极化性: 54.053886 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.91
• LOG S: -6.66
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6