4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 711534
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H20N4O2/c27-22(26-11-12-28-21-8-4-2-6-17(21)14-26)19-13-18(23-24-19)15-25-10-9-16-5-1-3-7-20(16)25/h1-10,13H,11-12,14-15H2,(H,23,24)
• InChIKey: OFOAVKZJMMDPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.538674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3234198
• LogD (pH = 7.4): 3.3203945
• Log P: 3.3234618
• 摩尔折射率: 107.8253 cm^3
• 极化性: 41.601517 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3