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

• ChemBase编号: 470458
• 分子式: C22H20F2N2O2
• 平均质量: 382.4032064
• 单一同位素质量: 382.14928433
• SMILES: c12c(c(cc(c1)c1cnccc1)OC)OCCN(C2)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(F)ccc1F)c1cccnc1
• InChI: InChI=1S/C22H20F2N2O2/c1-27-21-11-16(15-3-2-6-25-12-15)9-18-14-26(7-8-28-22(18)21)13-17-10-19(23)4-5-20(17)24/h2-6,9-12H,7-8,13-14H2,1H3
• InChIKey: JWSLLZYIGLQUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-difluorophenyl)methyl]-9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,5-difluorophenyl)methyl]-9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,5-difluorobenzyl)-9-methoxy-7-(3-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): 3.108405
• LogD (pH = 7.4): 3.844074
• Log P: 3.8672051
• 摩尔折射率: 103.5828 cm^3
• 极化性: 40.61987 Å^3
• 极化表面积: 34.59 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: 4.18
• LOG S: -3.95
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3