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

• ChemBase编号: 325295
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: n12c(nnc1CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)C)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-19(27-25(32)10-8-20-5-3-2-4-6-20)26-29-28-24-11-12-30(13-14-31(24)26)18-21-7-9-22-23(17-21)34-16-15-33-22/h2-7,9,17,19H,8,10-16,18H2,1H3,(H,27,32)
• InChIKey: MYHHAUOVBWMNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 13.0628805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.017669935
• LogD (pH = 7.4): 1.7225848
• Log P: 2.301111
• 摩尔折射率: 131.3568 cm^3
• 极化性: 50.019325 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: 1.73
• LOG S: -4.78
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7