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

• ChemBase编号: 615965
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c1(C(=O)N2Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C28H29N3O5/c1-28(33,12-15-31-14-3-13-29-31)22-6-9-24-21(18-22)19-30(16-17-35-24)27(32)26-11-10-25(36-26)20-4-7-23(34-2)8-5-20/h3-11,13-14,18,33H,12,15-17,19H2,1-2H3
• InChIKey: OFDSXTSYHXTCPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9987156
• LogD (pH = 7.4): 2.9988499
• Log P: 2.9988515
• 摩尔折射率: 146.8865 cm^3
• 极化性: 52.863255 Å^3
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.18
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 6