N-(2-methyl-1-{7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

• ChemBase编号: 562026
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(OCC=C)ccc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)CC
• InChI: InChI=1S/C23H31N5O3/c1-5-14-31-18-9-7-8-17(15-18)23(30)27-11-10-19-25-26-22(28(19)13-12-27)21(16(3)4)24-20(29)6-2/h5,7-9,15-16,21H,1,6,10-14H2,2-4H3,(H,24,29)
• InChIKey: HTCVOHRKXLCZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• IUPAC传统名: N-(2-methyl-1-{7-[3-(prop-2-en-1-yloxy)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide
• 别名: N-(1-{7-[3-(allyloxy)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.670633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.027224
• LogD (pH = 7.4): 2.0272727
• Log P: 2.0272753
• 摩尔折射率: 120.654 cm^3
• 极化性: 45.39631 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -5.01
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6