N-[1-(7-{[4-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide

• ChemBase编号: 529969
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2occc2)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: CC(C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccco1)C)C
• InChI: InChI=1S/C23H29N5O2/c1-16(2)23(29)24-17(3)22-26-25-21-10-11-27(12-13-28(21)22)15-18-6-8-19(9-7-18)20-5-4-14-30-20/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,24,29)
• InChIKey: MLEGMBISNWCRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[1-(7-{[4-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• 别名: N-(1-{7-[4-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.015778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0084533915
• LogD (pH = 7.4): 1.7560352
• Log P: 2.4600642
• 摩尔折射率: 117.805 cm^3
• 极化性: 45.771854 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.45
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5