1-[7-(3-chlorophenyl)-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: 542612
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-16-11-17(2)28(26-16)8-7-23(29)27-9-10-31-24-20(15-27)12-19(14-22(24)30-3)18-5-4-6-21(25)13-18/h4-6,11-14H,7-10,15H2,1-3H3
• InChIKey: FCUJPODBXXMPKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-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-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-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

Provided by Chembridge

• LOG S: -6.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 4.54

JChem

• 摩尔折射率: 132.6132 cm^3
• 极化性: 47.776737 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5732877
• LogD (pH = 7.4): 3.5762804
• Log P: 3.5763185