4-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-7-methyl-2H-chromen-2-one

• ChemBase编号: 530286
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C28H29N3O5/c1-19-4-6-23-20(17-27(33)36-25(23)14-19)16-26(32)30-12-13-35-24-7-5-22(15-21(24)18-30)28(2,34)8-11-31-10-3-9-29-31/h3-7,9-10,14-15,17,34H,8,11-13,16,18H2,1-2H3
• InChIKey: ICNAGTNTSXSKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{7-[2-hydroxy-4-(1H-pyrazol-1-yl)butan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-(2-{7-[2-hydroxy-4-(pyrazol-1-yl)butan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-7-methylchromen-2-one
• 别名: 4-{2-[7-[1-hydroxy-1-methyl-3-(1H-pyrazol-1-yl)propyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.252949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6185875
• LogD (pH = 7.4): 2.6187217
• Log P: 2.6187236
• 摩尔折射率: 146.8427 cm^3
• 极化性: 51.72869 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.9
• 极化表面积: 97.8 Å^2
• 可自由旋转的化学键: 6