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

• ChemBase编号: 701411
• 分子式: C27H28N4O4S
• 平均质量: 504.60062
• 单一同位素质量: 504.1831264
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C27H28N4O4S/c1-18-6-7-24(36-18)19-13-20-16-30(27(32)22-15-29-31-9-4-8-28-26(22)31)10-12-34-25(20)23(14-19)35-17-21-5-2-3-11-33-21/h4,6-9,13-15,21H,2-3,5,10-12,16-17H2,1H3
• InChIKey: YJHOGFVQTXNGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-methyl-2-thienyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 4.121959
• LogD (pH = 7.4): 4.1219625
• Log P: 4.1219625
• 摩尔折射率: 148.1535 cm^3
• 极化性: 53.351463 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.76
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5