{4-[(2,3-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol

• ChemBase编号: 347302
• 分子式: C22H20F2N2O2
• 平均质量: 382.4032064
• 单一同位素质量: 382.14928433
• SMILES: c12cc(C(c3cnccc3)O)ccc2OCCN(C1)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1F)F)c1cccnc1
• InChI: InChI=1S/C22H20F2N2O2/c23-19-5-1-3-17(21(19)24)13-26-9-10-28-20-7-6-15(11-18(20)14-26)22(27)16-4-2-8-25-12-16/h1-8,11-12,22,27H,9-10,13-14H2
• InChIKey: MYLPBAMJTGINMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2,3-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {4-[(2,3-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}(pyridin-3-yl)methanol
• 别名: [4-(2,3-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl](3-pyridinyl)methanol

理论计算性质

JChem

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.490644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6908488
• LogD (pH = 7.4): 3.3750129
• Log P: 3.3945413
• 摩尔折射率: 103.0821 cm^3
• 极化性: 39.22141 Å^3

Provided by Chembridge

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.88