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

• ChemBase编号: 818854
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(n2c(nn1)CCN(CC2)CCC)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccc(o1)COC)CC(C)C
• InChI: InChI=1S/C21H33N5O3/c1-5-9-25-10-8-19-23-24-20(26(19)12-11-25)17(13-15(2)3)22-21(27)18-7-6-16(29-18)14-28-4/h6-7,15,17H,5,8-14H2,1-4H3,(H,22,27)
• InChIKey: RNRFGYGHCJLBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(3-methyl-1-{7-propyl-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-propyl-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-propyl-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

• 极化性: 42.69771 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
• Acid pKa: 13.83276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9980997
• LogD (pH = 7.4): 0.77606016
• Log P: 1.6282364
• 摩尔折射率: 113.9161 cm^3

Provided by Chembridge

• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.72