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

• ChemBase编号: 454096
• 分子式: C27H38N6O3
• 平均质量: 494.62902
• 单一同位素质量: 494.30053911
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(C)C)cc1)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C)CC(C)C
• InChI: InChI=1S/C27H38N6O3/c1-19(2)16-23(28-27(34)24-11-10-22(36-24)18-35-5)26-30-29-25-12-13-32(14-15-33(25)26)17-20-6-8-21(9-7-20)31(3)4/h6-11,19,23H,12-18H2,1-5H3,(H,28,34)
• InChIKey: OCBJALRYQCGMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(dimethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(7-{[4-(dimethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-methylbutyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-(1-{7-[4-(dimethylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.832756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03620939
• LogD (pH = 7.4): 1.872658
• Log P: 2.581423
• 摩尔折射率: 143.6847 cm^3
• 极化性: 53.40903 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.46
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 7