4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 528474
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]c2c1CCC2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27N3O5/c1-30-20-8-7-15(12-21(20)31-2)16-11-17-14-28(9-10-33-24(17)22(13-16)32-3)25(29)23-18-5-4-6-19(18)26-27-23/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,26,27)
• InChIKey: ZUSIXQQLJMVLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 13.912994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3025362
• LogD (pH = 7.4): 3.30254
• Log P: 3.3025403
• 摩尔折射率: 124.7905 cm^3
• 极化性: 48.178986 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.13
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2