7-(3-chlorophenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 727049
• 分子式: C26H24ClN3O4
• 平均质量: 477.93946
• 单一同位素质量: 477.14553394
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2occc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1ccco1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H24ClN3O4/c1-17-11-23(29(2)28-17)26(31)30-8-10-33-25-20(15-30)12-19(18-5-3-6-21(27)13-18)14-24(25)34-16-22-7-4-9-32-22/h3-7,9,11-14H,8,10,15-16H2,1-2H3
• InChIKey: OAMVEUAHSZTGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-(furan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-(2-furylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.023946
• LogD (pH = 7.4): 4.0240636
• Log P: 4.024065
• 摩尔折射率: 140.8167 cm^3
• 极化性: 50.344795 Å^3
• 极化表面积: 69.73 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: 0
• Log P: 5.28
• LOG S: -7.12
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5