4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 609900
• 分子式: C30H26N4O3S
• 平均质量: 522.61744
• 单一同位素质量: 522.17256171
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c2)c2cnccc2)OCCc2sccc2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCCc1cccs1)c1cccnc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C30H26N4O3S/c35-30(22-6-8-26(9-7-22)34-13-3-12-32-34)33-14-16-37-29-25(21-33)18-24(23-4-1-11-31-20-23)19-28(29)36-15-10-27-5-2-17-38-27/h1-9,11-13,17-20H,10,14-16,21H2
• InChIKey: FHIIWWACWDYJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[4-(pyrazol-1-yl)benzoyl]-7-(pyridin-3-yl)-9-[2-(thiophen-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[4-(1H-pyrazol-1-yl)benzoyl]-7-(3-pyridinyl)-9-[2-(2-thienyl)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): 4.8908343
• LogD (pH = 7.4): 4.949417
• Log P: 4.950231
• 摩尔折射率: 148.2087 cm^3
• 极化性: 57.874683 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: 5.61
• LOG S: -7.76
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7