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

• ChemBase编号: 511280
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCOCC1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)11-14(19-17(23)13-4-9-24-10-5-13)16-21-20-15-3-6-18-7-8-22(15)16/h12-14,18H,3-11H2,1-2H3,(H,19,23)
• InChIKey: VOWDHQODNFDMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.07
• LOG S: -2.9
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.95244
• LogD (pH = 7.4): -1.4672936
• Log P: 0.076664954
• 摩尔折射率: 93.5935 cm^3
• 极化性: 35.718395 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.072344
• 质子受体: 5
• 质子供体: 2