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

• ChemBase编号: 629762
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-26-17-6-4-7-18(12-17)28-14-16-11-19(23-22-16)21(25)24-9-10-27-20-8-3-2-5-15(20)13-24/h2-8,11-12H,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: RNNBVVHJPHJZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.075775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6856687
• LogD (pH = 7.4): 2.6847882
• Log P: 2.685681
• 摩尔折射率: 104.7685 cm^3
• 极化性: 39.683426 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5