9-methoxy-3-(3-phenyl-1,2-oxazole-5-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 405824
• 分子式: C25H26N4O5S
• 平均质量: 494.56274
• 单一同位素质量: 494.16239095
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(no1)c1ccccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26N4O5S/c1-33-20-16-22(30)29-10-9-27(8-7-19(29)23(20)25(32)28-11-13-35-14-12-28)24(31)21-15-18(26-34-21)17-5-3-2-4-6-17/h2-6,15-16H,7-14H2,1H3
• InChIKey: AZXYWBHOKSAPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(3-phenyl-1,2-oxazole-5-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-(3-phenyl-1,2-oxazole-5-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(3-phenyl-5-isoxazolyl)carbonyl]-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5420063
• LogD (pH = 7.4): 0.542009
• Log P: 0.542009
• 摩尔折射率: 135.5718 cm^3
• 极化性: 51.26047 Å^3
• 极化表面积: 96.19 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -4.2
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 3