7-chloro-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 642811
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H17ClN4O2/c1-22-6-2-3-16(22)14-10-15(21-20-14)18(24)23-7-8-25-17-5-4-13(19)9-12(17)11-23/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
• InChIKey: SWOSPFDZCRORBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.340853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7513103
• LogD (pH = 7.4): 2.746555
• Log P: 2.7513819
• 摩尔折射率: 96.7035 cm^3
• 极化性: 37.31343 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.13
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 2