4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 534998
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3nc4c(c(c3)C)cccc4OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C27H30N4O3/c1-17-11-23(28-26-22(17)7-6-8-24(26)32-4)19-12-20-15-31(16-21-14-30(3)29-18(21)2)9-10-34-27(20)25(13-19)33-5/h6-8,11-14H,9-10,15-16H2,1-5H3
• InChIKey: PGGSKXBNFCAAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 53.48856 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8066695
• LogD (pH = 7.4): 4.12905
• Log P: 4.257959
• 摩尔折射率: 143.8555 cm^3

Provided by Chembridge

• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.06