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

• ChemBase编号: 328371
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(cc1C)C)c1cccs1
• InChI: InChI=1S/C21H23N3O3S/c1-14-9-15(2)24(22-14)13-20(25)23-6-7-27-21-17(12-23)10-16(11-18(21)26-3)19-5-4-8-28-19/h4-5,8-11H,6-7,12-13H2,1-3H3
• InChIKey: NBBURJMYYLSXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-9-methoxy-7-(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): 2.5098917
• LogD (pH = 7.4): 2.5123775
• Log P: 2.5124092
• 摩尔折射率: 119.9989 cm^3
• 极化性: 42.732124 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.01
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3