3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 860986
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C25H31N3O5S/c1-32-21-16-18(5-6-20(21)29)4-3-8-26-9-7-19-24(25(31)27-12-14-34-15-13-27)22(33-2)17-23(30)28(19)11-10-26/h3-6,16-17,29H,7-15H2,1-2H3/b4-3+
• InChIKey: PTEBHIJGCFDZHB-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-9-methoxy-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-9-methoxy-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• Acid pKa: 9.992323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19780187
• LogD (pH = 7.4): 0.93815696
• Log P: 1.0164702
• 摩尔折射率: 137.9217 cm^3
• 极化性: 51.476307 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.73
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4