N-[2-(7-{[3-(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: 792458
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c3occc3)ccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H29N5O2/c1-17(2)23(29)24-10-8-21-25-26-22-9-11-27(12-13-28(21)22)16-18-5-3-6-19(15-18)20-7-4-14-30-20/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,24,29)
• InChIKey: OJPNYHUMIUXGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(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-[2-(7-{[3-(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-(2-{7-[3-(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: 15.459815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29494894
• LogD (pH = 7.4): 1.4638189
• Log P: 2.1283126
• 摩尔折射率: 118.0105 cm^3
• 极化性: 45.773266 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: 1.2
• LOG S: -4.57
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6