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

• ChemBase编号: 671799
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCOCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)14(18-16(22)12-4-9-23-10-5-12)15-20-19-13-3-6-17-7-8-21(13)15/h11-12,14,17H,3-10H2,1-2H3,(H,18,22)
• InChIKey: NDSWTWRQXJHWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3189828
• LogD (pH = 7.4): -1.8337326
• Log P: -0.28994998
• 摩尔折射率: 88.9155 cm^3
• 极化性: 33.8831 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.34
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4