cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 681309
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)nonc1C
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1nonc1C)C1CCCCC1
• InChI: InChI=1S/C20H25N3O4/c1-13-18(22-27-21-13)20(25)23-9-10-26-17-8-7-15(11-16(17)12-23)19(24)14-5-3-2-4-6-14/h7-8,11,14,19,24H,2-6,9-10,12H2,1H3
• InChIKey: GRKOWBFQUMWMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: cyclohexyl[4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: cyclohexyl{4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.211365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1792815
• LogD (pH = 7.4): 2.1792815
• Log P: 2.1792815
• 摩尔折射率: 100.8578 cm^3
• 极化性: 37.940517 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.01
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 3