(2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 736557
• 分子式: C23H23ClFNO4
• 平均质量: 431.8844232
• 单一同位素质量: 431.12996412
• SMILES: c1(C(c2cc3CN(Cc4oc(cc4)COC)CCOc3cc2)O)c(F)cccc1Cl
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C23H23ClFNO4/c1-28-14-18-7-6-17(30-18)13-26-9-10-29-21-8-5-15(11-16(21)12-26)23(27)22-19(24)3-2-4-20(22)25/h2-8,11,23,27H,9-10,12-14H2,1H3
• InChIKey: OYQQKFNORHDOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (2-chloro-6-fluorophenyl)(4-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.172625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6747835
• LogD (pH = 7.4): 3.8450377
• Log P: 3.929581
• 摩尔折射率: 113.6629 cm^3
• 极化性: 43.606884 Å^3
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.45
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 5