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

• ChemBase编号: 664431
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1ccc(s1)C
• InChI: InChI=1S/C23H27N3O3S/c1-15-11-16(2)26(24-15)8-7-22(27)25-9-10-29-23-19(14-25)12-18(13-20(23)28-4)21-6-5-17(3)30-21/h5-6,11-13H,7-10,14H2,1-4H3
• InChIKey: APDSYODPNRHZOO-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-(5-methylthiophen-2-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-(5-methylthiophen-2-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-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3922517
• LogD (pH = 7.4): 3.3952446
• Log P: 3.3952827
• 摩尔折射率: 129.7546 cm^3
• 极化性: 46.332264 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 4.64
• LOG S: -6.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4