6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 717354
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(=O)c2nccnc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1cnccn1
• InChI: InChI=1S/C22H26N4O4/c1-29-18-4-2-3-17(9-18)11-25-12-19(30-15-16-5-6-16)13-26(14-21(25)27)22(28)20-10-23-7-8-24-20/h2-4,7-10,16,19H,5-6,11-15H2,1H3
• InChIKey: DOKRFAFKLBFNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-(2-pyrazinylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386492
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.52878207
• LogD (pH = 7.4): 0.5287823
• Log P: 0.5287823
• 摩尔折射率: 109.7067 cm^3
• 极化性: 42.38392 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.06
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6