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

• ChemBase编号: 695669
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)Cn2nc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1ccc(n1)C)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O3S/c1-16-7-8-27(25-16)14-23(28)26-9-10-30-24-18(13-26)11-17(12-21(24)29-2)20-15-31-22-6-4-3-5-19(20)22/h3-8,11-12,15H,9-10,13-14H2,1-2H3
• InChIKey: SXUXSCLXEQZEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-9-methoxy-4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 3.410839
• LogD (pH = 7.4): 3.4117136
• Log P: 3.4117246
• 摩尔折射率: 131.2994 cm^3
• 极化性: 48.485455 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: 4.87
• LOG S: -5.61
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3