7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 739558
• 分子式: C25H25ClN2O4S
• 平均质量: 484.995
• 单一同位素质量: 484.12235597
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)c1scnc1
• InChI: InChI=1S/C25H25ClN2O4S/c26-20-5-3-4-17(11-20)18-10-19-14-28(25(29)23-13-27-16-33-23)7-9-31-24(19)22(12-18)32-15-21-6-1-2-8-30-21/h3-5,10-13,16,21H,1-2,6-9,14-15H2
• InChIKey: ADCTXYGNLGMQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4144993
• LogD (pH = 7.4): 4.4145036
• Log P: 4.414504
• 摩尔折射率: 128.289 cm^3
• 极化性: 50.526756 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.86
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5