4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 661119
• 分子式: C27H35NO4S
• 平均质量: 469.6361
• 单一同位素质量: 469.22867961
• SMILES: N1(C(=O)C2CCCCC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H35NO4S/c1-19-10-11-25(33-19)21-15-22-17-28(27(29)20-7-3-2-4-8-20)12-14-31-26(22)24(16-21)32-18-23-9-5-6-13-30-23/h10-11,15-16,20,23H,2-9,12-14,17-18H2,1H3
• InChIKey: GODKXDSZYBQCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclohexanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylcarbonyl)-7-(5-methyl-2-thienyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 5.701563
• LogD (pH = 7.4): 5.7015634
• Log P: 5.7015634
• 摩尔折射率: 130.9696 cm^3
• 极化性: 52.214382 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.74
• LOG S: -6.85
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5