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

• ChemBase编号: 688647
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H28ClN3O4/c1-16-11-17(2)29(27-16)8-7-24(30)28-9-10-33-25-19(15-28)12-18(13-23(25)32-4)21-14-20(26)5-6-22(21)31-3/h5-6,11-14H,7-10,15H2,1-4H3
• InChIKey: RARQDYWLHWBGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-methoxy-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): 3.4156165
• LogD (pH = 7.4): 3.4186091
• Log P: 3.4186473
• 摩尔折射率: 139.0764 cm^3
• 极化性: 50.29703 Å^3
• 极化表面积: 65.82 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: 0
• Log P: 4.03
• LOG S: -6.17
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4