4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 474878
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H19ClN2O2/c1-14-18(22-20(25-14)15-6-4-7-17(21)11-15)13-23-9-10-24-19-8-3-2-5-16(19)12-23/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: BSAWYUNPKCQTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.97049
• LogD (pH = 7.4): 4.0883985
• Log P: 4.1616592
• 摩尔折射率: 108.9508 cm^3
• 极化性: 38.63927 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.46
• LOG S: -4.21
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3