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

• ChemBase编号: 628720
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c[nH]nc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O4/c1-26-18-5-3-4-14(9-18)15-8-16-13-24(21(25)17-11-22-23-12-17)6-7-28-20(16)19(10-15)27-2/h3-5,8-12H,6-7,13H2,1-2H3,(H,22,23)
• InChIKey: MWVKJRDFAVMRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-(1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-(1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-(1H-pyrazol-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.959657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3025482
• LogD (pH = 7.4): 2.3013952
• Log P: 2.302582
• 摩尔折射率: 105.7866 cm^3
• 极化性: 41.014088 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.75
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 2