6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 745566
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-33-24-9-5-6-21(12-24)14-31-17-25(34-19-20-10-11-20)16-30(18-26(31)32)15-23-13-28-29-27(23)22-7-3-2-4-8-22/h2-9,12-13,20,25H,10-11,14-19H2,1H3,(H,28,29)
• InChIKey: YWPSZUNXWOHDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.475295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1014006
• LogD (pH = 7.4): 3.4281454
• Log P: 3.558941
• 摩尔折射率: 132.515 cm^3
• 极化性: 52.426823 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -2.63
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8