1-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol

• ChemBase编号: 449851
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)C
• InChI: InChI=1S/C24H27N3O3/c1-17-14-21(26(2)25-17)24(29)27-12-13-30-23-11-9-19(15-20(23)16-27)22(28)10-8-18-6-4-3-5-7-18/h3-7,9,11,14-15,22,28H,8,10,12-13,16H2,1-2H3
• InChIKey: UOWPAZGCMUIYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[4-(2,5-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
• 别名: 1-{4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.455724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8957477
• LogD (pH = 7.4): 2.8958652
• Log P: 2.8958669
• 摩尔折射率: 127.8637 cm^3
• 极化性: 44.21708 Å^3
• 极化表面积: 67.59 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: 2.92
• LOG S: -6.07
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5