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

• ChemBase编号: 625957
• 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)CCOc1ccccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H29N5O3/c1-16(2)21(28)22-11-8-18-23-24-19-9-12-25(13-14-26(18)19)20(27)10-15-29-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,22,28)
• InChIKey: MNWYADAXKSBULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[7-(3-phenoxypropanoyl)-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-(3-phenoxypropanoyl)-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-(3-phenoxypropanoyl)-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: 15.387457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6770957
• LogD (pH = 7.4): 0.6771772
• Log P: 0.6771782
• 摩尔折射率: 110.8035 cm^3
• 极化性: 42.18403 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -4.02
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7