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

• ChemBase编号: 358125
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)OC)C)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C22H31N5O3/c1-15-11-19(29-3)16(2)10-18(15)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)17-5-9-30-14-17/h10-11,17H,4-9,12-14H2,1-3H3,(H,23,28)
• InChIKey: UVDNRIVPKJUSNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.105287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4889287
• LogD (pH = 7.4): 0.27080724
• Log P: 0.94182193
• 摩尔折射率: 117.1239 cm^3
• 极化性: 43.986767 Å^3
• 极化表面积: 81.51 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: 0.39
• LOG S: -2.86
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5