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

• ChemBase编号: 561186
• 分子式: C31H30N4O3S
• 平均质量: 538.6599
• 单一同位素质量: 538.20386184
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OCCc2ncccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)Cn1nc(cc1C)C
• InChI: InChI=1S/C31H30N4O3S/c1-21-15-22(2)35(33-21)19-30(36)34-12-14-38-31-24(18-34)16-23(27-20-39-29-9-4-3-8-26(27)29)17-28(31)37-13-10-25-7-5-6-11-32-25/h3-9,11,15-17,20H,10,12-14,18-19H2,1-2H3
• InChIKey: NEOWHVTYAAOESW-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-(3,5-dimethyl-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-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-[(3,5-dimethyl-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): 4.246106
• LogD (pH = 7.4): 4.43353
• Log P: 4.436571
• 摩尔折射率: 163.082 cm^3
• 极化性: 60.716198 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: 5.97
• LOG S: -8.26
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7