9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 763299
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C
• InChI: InChI=1S/C28H27N3O3S/c1-18-14-23(30(2)29-18)28(32)31-11-12-33-27-21(17-31)15-20(26-8-5-13-35-26)16-25(27)34-24-10-9-19-6-3-4-7-22(19)24/h3-8,13-16,24H,9-12,17H2,1-2H3
• InChIKey: PCBRQBBCKYLIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(2,5-dimethylpyrazole-3-carbonyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-(2-thienyl)-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): 4.681027
• LogD (pH = 7.4): 4.6811447
• Log P: 4.681146
• 摩尔折射率: 148.0917 cm^3
• 极化性: 53.143417 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -7.74
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4