5-(methoxymethyl)-N-(3-methyl-1-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide

• ChemBase编号: 380276
• 分子式: C24H37N5O3
• 平均质量: 443.58228
• 单一同位素质量: 443.28964007
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/C(C)C)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)C/C=C/C(C)C)CC(C)C
• InChI: InChI=1S/C24H37N5O3/c1-17(2)7-6-11-28-12-10-22-26-27-23(29(22)14-13-28)20(15-18(3)4)25-24(30)21-9-8-19(32-21)16-31-5/h6-9,17-18,20H,10-16H2,1-5H3,(H,25,30)/b7-6+
• InChIKey: ARQPRWHVKWWJIA-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(3-methyl-1-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(3-methyl-1-{7-[(2E)-4-methylpent-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(3-methyl-1-{7-[(2E)-4-methyl-2-penten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-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): 0.58526874
• LogD (pH = 7.4): 2.2316117
• Log P: 2.5983787
• 摩尔折射率: 128.6293 cm^3
• 极化性: 47.963547 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: 2.33
• LOG S: -5.14
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7