9-methoxy-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 439906
• 分子式: C22H27N5O3S2
• 平均质量: 473.61148
• 单一同位素质量: 473.15553175
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1n3c(nc1C)scc3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H27N5O3S2/c1-15-17(27-9-12-32-22(27)23-15)14-24-4-3-16-20(21(29)25-7-10-31-11-8-25)18(30-2)13-19(28)26(16)6-5-24/h9,12-13H,3-8,10-11,14H2,1-2H3
• InChIKey: PXUKCVIEALXVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-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-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-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): -1.4213184
• LogD (pH = 7.4): -0.32875824
• Log P: -0.26083264
• 摩尔折射率: 141.0824 cm^3
• 极化性: 48.28305 Å^3
• 极化表面积: 70.39 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: 1.2
• LOG S: -2.47
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3