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

• ChemBase编号: 563658
• 分子式: C29H26N4O3S
• 平均质量: 510.60674
• 单一同位素质量: 510.17256171
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C(=O)Cn2nccc2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2)Cn1cccn1
• InChI: InChI=1S/C29H26N4O3S/c34-28(19-33-12-5-11-31-33)32-13-15-36-29-22(18-32)16-21(25-20-37-27-8-2-1-7-24(25)27)17-26(29)35-14-9-23-6-3-4-10-30-23/h1-8,10-12,16-17,20H,9,13-15,18-19H2
• InChIKey: NMKCQSPSEUFLSW-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-(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-(pyrazol-1-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-4-(1H-pyrazol-1-ylacetyl)-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): 3.91758
• LogD (pH = 7.4): 4.1026287
• Log P: 4.10564
• 摩尔折射率: 153.3408 cm^3
• 极化性: 57.189507 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: 5.02
• LOG S: -6.91
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7