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

• ChemBase编号: 422339
• 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)cccc1OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCc2n(CC1)c(nn2)C(NC(=O)C)CC(C)C)OC
• InChI: InChI=1S/C22H33N5O3/c1-15(2)13-18(23-16(3)28)22-25-24-21-9-10-26(11-12-27(21)22)14-17-19(29-4)7-6-8-20(17)30-5/h6-8,15,18H,9-14H2,1-5H3,(H,23,28)
• InChIKey: USQJKULFZGZJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,6-dimethoxyphenyl)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: N-(1-{7-[(2,6-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-{1-[7-(2,6-dimethoxybenzyl)-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: 12.736054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32518408
• LogD (pH = 7.4): 1.2054652
• Log P: 1.4478377
• 摩尔折射率: 117.6765 cm^3
• 极化性: 44.844257 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5