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

• ChemBase编号: 321467
• 分子式: C20H26ClN5O3
• 平均质量: 419.90514
• 单一同位素质量: 419.1724174
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)COc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN5O3/c1-14(2)20(28)22-9-7-17-23-24-18-8-10-25(11-12-26(17)18)19(27)13-29-16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H,22,28)
• InChIKey: SXXBLWHLNDDIFR-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.0441277
• LogD (pH = 7.4): 1.0442091
• Log P: 1.0442102
• 摩尔折射率: 110.9089 cm^3
• 极化性: 42.24826 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: 0.02
• LOG S: -4.12
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6