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

• ChemBase编号: 314076
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H27N5O4S/c1-34-21-17-22(31)29-11-10-27(9-6-20(29)23(21)25(33)28-12-14-35-15-13-28)24(32)18-4-2-5-19(16-18)30-8-3-7-26-30/h2-5,7-8,16-17H,6,9-15H2,1H3
• InChIKey: AOJMNPCFVYFJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[3-(1H-pyrazol-1-yl)benzoyl]-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-(pyrazol-1-yl)benzoyl]-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[3-(1H-pyrazol-1-yl)benzoyl]-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): 0.31014547
• LogD (pH = 7.4): 0.31020454
• Log P: 0.3102053
• 摩尔折射率: 137.8498 cm^3
• 极化性: 51.389866 Å^3
• 极化表面积: 87.98 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: 1.21
• LOG S: -4.29
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 3