7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 758532
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H19N5O2/c1-12-5-10-23-16(20-21-18(23)19-12)17(24)22-8-6-13-3-4-15(25-2)11-14(13)7-9-22/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: FPHCMNLOHBLWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5491019
• LogD (pH = 7.4): 0.5491023
• Log P: 0.5491023
• 摩尔折射率: 97.0867 cm^3
• 极化性: 34.9089 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2