5-methoxy-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-4H-pyran-4-one

• ChemBase编号: 493457
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N4O4/c1-26-16-12-27-15(11-14(16)24)19(25)22-9-6-13(7-10-22)18-21-20-17-5-3-2-4-8-23(17)18/h11-13H,2-10H2,1H3
• InChIKey: OJFGLZWPYQAOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyran-4-one
• 别名: 5-methoxy-2-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5014417
• LogD (pH = 7.4): 0.5019386
• Log P: 0.5019449
• 摩尔折射率: 102.4176 cm^3
• 极化性: 37.481174 Å^3
• 极化表面积: 86.55 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: 0
• Log P: -0.3
• LOG S: -2.97
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 3