2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 863406
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(Cc2c[nH]nc2c2ccc(cc2)OC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H27N3O3/c1-4-19-15-26(13-17-11-21(28-3)9-10-22(17)29-19)14-18-12-24-25-23(18)16-5-7-20(27-2)8-6-16/h5-12,19H,4,13-15H2,1-3H3,(H,24,25)
• InChIKey: SYBLDFZNHBCSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.527463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0320506
• LogD (pH = 7.4): 3.7534318
• Log P: 4.270934
• 摩尔折射率: 114.0283 cm^3
• 极化性: 45.242672 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -2.94
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3