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

• ChemBase编号: 687794
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H21N5O3/c1-11(16-21-20-15-4-5-18-6-7-22(15)16)19-17(23)12-2-3-13-14(10-12)25-9-8-24-13/h2-3,10-11,18H,4-9H2,1H3,(H,19,23)
• InChIKey: ISUACPVKPWUSFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.638607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2603304
• LogD (pH = 7.4): -1.7752998
• Log P: -0.23114403
• 摩尔折射率: 92.7971 cm^3
• 极化性: 34.738026 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.94
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3