2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase编号: 465402
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(n(nc1)C)C)CN1Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C24H29N3O3/c1-18-20(14-25-26(18)3)16-27-11-12-29-23-10-9-21(13-19(23)15-27)24(2,28)17-30-22-7-5-4-6-8-22/h4-10,13-14,28H,11-12,15-17H2,1-3H3
• InChIKey: LWRMLMNXHJYNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 13.521014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6846107
• LogD (pH = 7.4): 3.0202305
• Log P: 3.1543844
• 摩尔折射率: 129.4371 cm^3
• 极化性: 45.496056 Å^3
• 极化表面积: 59.75 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.92
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6