3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 313750
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c2)c2cnccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C23H26N4O3/c1-16-11-17(2)27(25-16)8-6-22(28)26-9-10-30-23-20(15-26)12-19(13-21(23)29-3)18-5-4-7-24-14-18/h4-5,7,11-14H,6,8-10,15H2,1-3H3
• InChIKey: FCCVKMPGIRZYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6922276
• LogD (pH = 7.4): 1.7537498
• Log P: 1.7546015
• 摩尔折射率: 125.6515 cm^3
• 极化性: 45.019466 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.5
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4