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

• ChemBase编号: 823553
• 分子式: C18H17ClN2O2S
• 平均质量: 360.85778
• 单一同位素质量: 360.06992647
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)ccc(c2)Cl)C)c1sccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H17ClN2O2S/c1-12-15(20-18(23-12)17-3-2-8-24-17)11-21-6-7-22-16-5-4-14(19)9-13(16)10-21/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: SZUIHJBPCVGJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[5-methyl-2-(2-thienyl)-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): 3.555313
• LogD (pH = 7.4): 3.931118
• Log P: 3.938807
• 摩尔折射率: 105.8407 cm^3
• 极化性: 37.320694 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: 4.7
• LOG S: -3.99
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3