N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 455221
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: n12c(nnc1CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C24H31N5O3/c1-18(25-23(30)11-8-19-6-4-3-5-7-19)24-27-26-22-12-13-28(14-15-29(22)24)16-20-9-10-21(32-20)17-31-2/h3-7,9-10,18H,8,11-17H2,1-2H3,(H,25,30)
• InChIKey: QUOOFWWZHAAVTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.770664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3368632
• LogD (pH = 7.4): 1.296079
• Log P: 1.644003
• 摩尔折射率: 124.2349 cm^3
• 极化性: 46.95373 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.19
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8