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

• ChemBase编号: 482661
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O3S/c1-15-10-20(26(2)25-15)24(28)27-8-9-30-23-17(13-27)11-16(12-21(23)29-3)19-14-31-22-7-5-4-6-18(19)22/h4-7,10-12,14H,8-9,13H2,1-3H3
• InChIKey: LIBOKGBHOHIFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-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): 3.5112064
• LogD (pH = 7.4): 3.511324
• Log P: 3.5113254
• 摩尔折射率: 132.3485 cm^3
• 极化性: 48.191784 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.39
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2