N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 316849
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nc(cc1C)C)CCNC(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCCn2nc(cc2C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O3/c1-18-14-19(2)29(27-18)13-12-26-25(30)17-28-15-20-8-4-6-10-22(20)32-24(16-28)21-9-5-7-11-23(21)31-3/h4-11,14,24H,12-13,15-17H2,1-3H3,(H,26,30)
• InChIKey: ULXJJYUIXGEORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.170417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5936583
• LogD (pH = 7.4): 2.6118345
• Log P: 2.6672444
• 摩尔折射率: 135.378 cm^3
• 极化性: 47.930153 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.52
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6