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

• ChemBase编号: 369945
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: n12c(nnc1CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
• InChI: InChI=1S/C25H33N5O4/c1-33-20-6-4-19(5-7-20)25(10-2-3-11-25)24(32)29-12-8-21-27-28-22(30(21)14-13-29)16-26-23(31)18-9-15-34-17-18/h4-7,18H,2-3,8-17H2,1H3,(H,26,31)
• InChIKey: XXXNIPSRSKQJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-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-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)oxolane-3-carboxamide
• 别名: N-[(7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-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: 12.986467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7760961
• LogD (pH = 7.4): 0.77615047
• Log P: 0.7761522
• 摩尔折射率: 127.8973 cm^3
• 极化性: 48.79701 Å^3
• 极化表面积: 98.58 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: 1.39
• LOG S: -3.52
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5