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

• ChemBase编号: 656631
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCc2n(c(nn2)CCNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C24H30N6O4/c31-22(16-30-18-8-4-5-9-19(18)34-24(30)33)28-13-11-21-27-26-20(29(21)15-14-28)10-12-25-23(32)17-6-2-1-3-7-17/h4-5,8-9,17H,1-3,6-7,10-16H2,(H,25,32)
• InChIKey: ASKCVKYPNHGQQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6901811
• LogD (pH = 7.4): 0.6902627
• Log P: 0.6902637
• 摩尔折射率: 124.9638 cm^3
• 极化性: 47.486458 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.13
• LOG S: -4.43
• 极化表面积: 115.26 Å^2
• 可自由旋转的化学键: 6