4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 858798
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1cccc(n1)OC
• InChI: InChI=1S/C22H24N4O4/c1-14-10-18(25(2)24-14)22(27)26-8-9-30-21-16(13-26)11-15(12-19(21)28-3)17-6-5-7-20(23-17)29-4/h5-7,10-12H,8-9,13H2,1-4H3
• InChIKey: HBIWYKJOHANYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 2.239842
• LogD (pH = 7.4): 2.2402594
• Log P: 2.2402647
• 摩尔折射率: 123.2562 cm^3
• 极化性: 43.654068 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.74
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 2