4-cyclohexanecarbonyl-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 446478
• 分子式: C27H32N2O3S2
• 平均质量: 496.68458
• 单一同位素质量: 496.18543489
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1scnc1C)c1ccc(s1)C)C1CCCCC1
• InChI: InChI=1S/C27H32N2O3S2/c1-18-8-9-25(34-18)21-14-22-16-29(27(30)20-6-4-3-5-7-20)11-13-32-26(22)23(15-21)31-12-10-24-19(2)28-17-33-24/h8-9,14-15,17,20H,3-7,10-13,16H2,1-2H3
• InChIKey: ZTNPPTIHKQBHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7728868
• LogD (pH = 7.4): 5.7741265
• Log P: 5.7741427
• 摩尔折射率: 137.1759 cm^3
• 极化性: 53.930855 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.83
• LOG S: -7.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6