N-{1-[7-(cyclohexylmethyl)-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: 576632
• 分子式: C25H39N5O3
• 平均质量: 457.60886
• 单一同位素质量: 457.30529013
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)c1oc(cc1)COC)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc2n1CCN(CC2)CC1CCCCC1)CC(C)C
• InChI: InChI=1S/C25H39N5O3/c1-18(2)15-21(26-25(31)22-10-9-20(33-22)17-32-3)24-28-27-23-11-12-29(13-14-30(23)24)16-19-7-5-4-6-8-19/h9-10,18-19,21H,4-8,11-17H2,1-3H3,(H,26,31)
• InChIKey: FZCHSMGGGUDCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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: 13.832764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2659086
• LogD (pH = 7.4): 1.3842081
• Log P: 2.8631892
• 摩尔折射率: 130.3885 cm^3
• 极化性: 49.322693 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: 2.75
• LOG S: -4.87
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 7