6-methoxy-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 699260
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(nnc1C)CCN(C(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C18H21N5O3/c1-11-20-21-16-5-6-22(7-8-23(11)16)18(25)14-10-17(24)19-15-4-3-12(26-2)9-13(14)15/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,24)
• InChIKey: FUVPPJGUONUWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6476269
• LogD (pH = 7.4): -0.6469605
• Log P: -0.6469519
• 摩尔折射率: 97.683 cm^3
• 极化性: 35.871056 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -0.34
• LOG S: -2.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2