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]-2-methylpropanamide

• ChemBase编号: 374665
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-13(2)19(25)20-14(3)18-22-21-17-7-8-23(9-10-24(17)18)11-15-5-6-16(27-15)12-26-4/h5-6,13-14H,7-12H2,1-4H3,(H,20,25)
• InChIKey: JNXXXURVIHUZHZ-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]-2-methylpropanamide
• 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]-2-methylpropanamide
• 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]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.601333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3722494
• LogD (pH = 7.4): 0.26069152
• Log P: 0.6086167
• 摩尔折射率: 104.1134 cm^3
• 极化性: 39.229458 Å^3
• 极化表面积: 85.42 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: -0.49
• LOG S: -2.75
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5