2-methoxy-1-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 384835
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-25-15-19(24)22-9-4-8-21(11-12-22)14-16-13-17(26-2)5-6-18(16)23-10-3-7-20-23/h3,5-7,10,13H,4,8-9,11-12,14-15H2,1-2H3
• InChIKey: FLDJEPBWHVTVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3035017
• LogD (pH = 7.4): 0.377717
• Log P: 0.8026419
• 摩尔折射率: 101.0657 cm^3
• 极化性: 39.18976 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6