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]-3-methylbutyl}acetamide

• ChemBase编号: 439287
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCCO3)cc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCCO2)NC(=O)C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)12-18(23-16(3)28)22-25-24-21-6-7-26(8-9-27(21)22)14-17-4-5-19-20(13-17)30-11-10-29-19/h4-5,13,15,18H,6-12,14H2,1-3H3,(H,23,28)
• InChIKey: HAUOZJMNEZPXKP-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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide
• 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]-3-methylbutyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.045722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0424423
• LogD (pH = 7.4): 0.6978059
• Log P: 1.2763127
• 摩尔折射率: 115.7075 cm^3
• 极化性: 44.121784 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.15
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5