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

• ChemBase编号: 385471
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C23H33N5O3/c1-16-17(2)19(30-3)7-6-18(16)15-27-11-9-22-26-25-21(28(22)13-12-27)8-10-24-23(29)20-5-4-14-31-20/h6-7,20H,4-5,8-15H2,1-3H3,(H,24,29)
• InChIKey: PCTQTDHAQNRWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-{7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxolane-2-carboxamide
• 别名: N-{2-[7-(4-methoxy-2,3-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.924535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9448667
• LogD (pH = 7.4): 0.8155365
• Log P: 1.4901223
• 摩尔折射率: 121.5673 cm^3
• 极化性: 45.825302 Å^3
• 极化表面积: 81.51 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: 0.54
• LOG S: -3.22
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6