9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 632291
• 分子式: C27H25N5O3S2
• 平均质量: 531.6491
• 单一同位素质量: 531.13988169
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCCc2c(ncs2)C)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCCc1scnc1C)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C27H25N5O3S2/c1-17-4-5-24(37-17)19-12-20-15-31(27(33)21-14-25-28-7-3-8-32(25)30-21)9-11-35-26(20)22(13-19)34-10-6-23-18(2)29-16-36-23/h3-5,7-8,12-14,16H,6,9-11,15H2,1-2H3
• InChIKey: XDBGHUZFTBWIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methylthiophen-2-yl)-4-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-(5-methyl-2-thienyl)-4-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5791364
• LogD (pH = 7.4): 4.580376
• Log P: 4.580392
• 摩尔折射率: 153.9878 cm^3
• 极化性: 55.079082 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.01
• LOG S: -7.22
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 6