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

• ChemBase编号: 317631
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)n(ncc1)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccnn1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-24-18(6-7-23-24)22(27)25-8-9-28-21-15(12-25)10-14(11-19(21)26)17-13-29-20-5-3-2-4-16(17)20/h2-7,10-11,13,26H,8-9,12H2,1H3
• InChIKey: PWXMUQRMPDZKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2340121
• LogD (pH = 7.4): 3.2313356
• Log P: 3.2340612
• 摩尔折射率: 123.2747 cm^3
• 极化性: 44.51351 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.33
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2