N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase编号: 546456
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1occc1)/C)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C/C(=C/c1ccco1)/C)NC(=O)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-19(22-17(4)27)21-24-23-20-7-8-25(9-10-26(20)21)14-16(3)13-18-6-5-11-28-18/h5-6,11,13,15,19H,7-10,12,14H2,1-4H3,(H,22,27)/b16-13+
• InChIKey: OIJCXXUDUOWTGI-DTQAZKPQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC传统名: N-(1-{7-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-(1-{7-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.211362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05353288
• LogD (pH = 7.4): 1.4527375
• Log P: 1.6767038
• 摩尔折射率: 111.7416 cm^3
• 极化性: 42.029438 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6