N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

• ChemBase编号: 402907
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18(26-24(31)10-8-19-5-3-2-4-6-19)25-28-27-23-11-12-29(13-14-30(23)25)16-20-7-9-21-22(15-20)33-17-32-21/h2-7,9,15,18H,8,10-14,16-17H2,1H3,(H,26,31)
• InChIKey: QPOFPGYRKAJJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide
• IUPAC传统名: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide
• 别名: N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.049591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09612632
• LogD (pH = 7.4): 1.8356031
• Log P: 2.411212
• 摩尔折射率: 126.1663 cm^3
• 极化性: 48.176907 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.13
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7