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

• ChemBase编号: 773730
• 分子式: C21H20ClN3O4
• 平均质量: 413.8542
• 单一同位素质量: 413.11423382
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1c[nH]nc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H20ClN3O4/c1-27-18-4-3-16(22)9-17(18)13-7-14-12-25(21(26)15-10-23-24-11-15)5-6-29-20(14)19(8-13)28-2/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,24)
• InChIKey: ULBWPAGOYDONKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-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): 2.9065928
• LogD (pH = 7.4): 2.9054399
• Log P: 2.9066267
• 摩尔折射率: 110.5914 cm^3
• 极化性: 42.891487 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: 3.73
• LOG S: -4.73
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 2