1-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol

• ChemBase编号: 469717
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(C(=O)N2Cc3cc(C(C(C)C)O)ccc3OCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C25H27NO5/c1-16(2)24(27)18-6-9-21-19(14-18)15-26(12-13-30-21)25(28)23-11-10-22(31-23)17-4-7-20(29-3)8-5-17/h4-11,14,16,24,27H,12-13,15H2,1-3H3
• InChIKey: ZCSBHOHMETZRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol
• 别名: 1-{4-[5-(4-methoxyphenyl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.228867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6730375
• LogD (pH = 7.4): 3.6730375
• Log P: 3.6730375
• 摩尔折射率: 118.1347 cm^3
• 极化性: 46.539757 Å^3
• 极化表面积: 72.14 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: 1
• Log P: 4.25
• LOG S: -4.64
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3