2-methyl-N-(2-{7-[2-(4-methylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

• ChemBase编号: 463834
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)21(28)22-10-8-18-23-24-19-9-11-25(12-13-26(18)19)20(27)14-29-17-6-4-16(3)5-7-17/h4-7,15H,8-14H2,1-3H3,(H,22,28)
• InChIKey: RKKUALIEQMPXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2-{7-[2-(4-methylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• IUPAC传统名: 2-methyl-N-(2-{7-[2-(4-methylphenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
• 别名: 2-methyl-N-(2-{7-[(4-methylphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.307738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9535044
• LogD (pH = 7.4): 0.9535858
• Log P: 0.9535869
• 摩尔折射率: 111.1453 cm^3
• 极化性: 42.107616 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -0.32
• LOG S: -3.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6