2-methoxy-N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 317695
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-16(2)13-18(23-21(28)15-29-3)22-25-24-20-9-10-26(11-12-27(20)22)14-17-7-5-6-8-19(17)30-4/h5-8,16,18H,9-15H2,1-4H3,(H,23,28)
• InChIKey: ZQZIHHGEYMPDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: 2-methoxy-N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: 2-methoxy-N-{1-[7-(2-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.369681
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7675863
• LogD (pH = 7.4): 0.94293165
• Log P: 1.4313874
• 摩尔折射率: 117.6667 cm^3
• 极化性: 44.860367 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.64
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6