N-(1-{7-[(2,5-dimethylphenyl)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: 328777
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)C)C)CC2)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)ccc1C)CC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-18(2)14-23(28-27(33)24-9-8-22(35-24)17-34-5)26-30-29-25-10-11-31(12-13-32(25)26)16-21-15-19(3)6-7-20(21)4/h6-9,15,18,23H,10-14,16-17H2,1-5H3,(H,28,33)
• InChIKey: VIYNYIAOUSJCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,5-dimethylphenyl)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-[(2,5-dimethylphenyl)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-(2,5-dimethylbenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0400078
• LogD (pH = 7.4): 2.803528
• Log P: 3.500222
• 摩尔折射率: 139.3385 cm^3
• 极化性: 52.110714 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: 2.95
• LOG S: -5.6
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7