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

• ChemBase编号: 332102
• 分子式: C30H28N4O3S
• 平均质量: 524.63332
• 单一同位素质量: 524.18821178
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)Cn2nccc2C)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)Cn1nccc1C
• InChI: InChI=1S/C30H28N4O3S/c1-21-9-12-32-34(21)19-29(35)33-13-15-37-30-23(18-33)16-22(26-20-38-28-8-3-2-7-25(26)28)17-27(30)36-14-10-24-6-4-5-11-31-24/h2-9,11-12,16-17,20H,10,13-15,18-19H2,1H3
• InChIKey: XNNDBNVTBUPJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-9-[2-(2-pyridinyl)ethoxy]-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): 4.1169305
• LogD (pH = 7.4): 4.3021874
• Log P: 4.305201
• 摩尔折射率: 158.4905 cm^3
• 极化性: 58.953514 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.52
• LOG S: -7.58
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7