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

• ChemBase编号: 594870
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: n12c(nnc1CCN(C(=O)c1c(OC)cccc1OC)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)C(=O)c1c(OC)cccc1OC)C
• InChI: InChI=1S/C21H29N5O4/c1-5-14(2)20(27)22-13-18-24-23-17-9-10-25(11-12-26(17)18)21(28)19-15(29-3)7-6-8-16(19)30-4/h6-8,14H,5,9-13H2,1-4H3,(H,22,27)
• InChIKey: UKWADDRNEGJICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7551775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6695937
• LogD (pH = 7.4): 0.66964734
• Log P: 0.6696497
• 摩尔折射率: 113.6405 cm^3
• 极化性: 42.677216 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.9
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4