6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 580804
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: N1(C(=O)CN(C(=O)CCc2nccnc2)CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)CCc1cnccn1
• InChI: InChI=1S/C24H30N4O4/c1-31-21-4-2-3-19(11-21)13-27-14-22(32-17-18-5-6-18)15-28(16-24(27)30)23(29)8-7-20-12-25-9-10-26-20/h2-4,9-12,18,22H,5-8,13-17H2,1H3
• InChIKey: LABUOVDUKIXAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40134
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44157743
• LogD (pH = 7.4): 0.4415819
• Log P: 0.44158196
• 摩尔折射率: 118.3073 cm^3
• 极化性: 46.2578 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.54
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8