N-(1-{7-[(4-ethylphenyl)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: 357470
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)CC)CC(C)C
• InChI: InChI=1S/C27H37N5O3/c1-5-20-6-8-21(9-7-20)17-31-13-12-25-29-30-26(32(25)15-14-31)23(16-19(2)3)28-27(33)24-11-10-22(35-24)18-34-4/h6-11,19,23H,5,12-18H2,1-4H3,(H,28,33)
• InChIKey: YKZCYRWBSQPPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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): 0.9622387
• LogD (pH = 7.4): 2.7267973
• Log P: 3.4313693
• 摩尔折射率: 138.8983 cm^3
• 极化性: 52.186504 Å^3
• 极化表面积: 85.42 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: 3.03
• LOG S: -5.51
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7