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

• ChemBase编号: 361579
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)OC)OCC2)[nH]nc(c1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1[nH]nc(c1)C)c1csc2c1cccc2
• InChI: InChI=1S/C23H21N3O3S/c1-14-9-19(25-24-14)23(27)26-7-8-29-22-16(12-26)10-15(11-20(22)28-2)18-13-30-21-6-4-3-5-17(18)21/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,24,25)
• InChIKey: HXOMFLGOTPOKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(3-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-methoxy-4-(5-methyl-2H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-methoxy-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.840394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3874671
• LogD (pH = 7.4): 3.3861132
• Log P: 3.3876493
• 摩尔折射率: 117.1325 cm^3
• 极化性: 46.429955 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.49
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3