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

• ChemBase编号: 340845
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(C)cccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C24H29N3O4S/c1-17-5-3-4-6-18(17)15-21(28)25-8-7-19-23(24(30)26-11-13-32-14-12-26)20(31-2)16-22(29)27(19)10-9-25/h3-6,16H,7-15H2,1-2H3
• InChIKey: XMROMSQRYQSBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[2-(2-methylphenyl)acetyl]-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-[2-(2-methylphenyl)acetyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(2-methylphenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7179709
• LogD (pH = 7.4): 0.71797353
• Log P: 0.7179736
• 摩尔折射率: 128.5807 cm^3
• 极化性: 48.126785 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.5
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3