6-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 775081
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)c1cccs1
• InChI: InChI=1S/C19H19N3O4S/c1-25-15-8-12(16-3-2-6-27-16)7-13-10-22(4-5-26-18(13)15)11-14-9-17(23)21-19(24)20-14/h2-3,6-9H,4-5,10-11H2,1H3,(H2,20,21,23,24)
• InChIKey: MVEJCOWIEYEEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.688396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.056776
• LogD (pH = 7.4): 1.6516725
• Log P: 1.6705973
• 摩尔折射率: 102.655 cm^3
• 极化性: 40.110363 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.23
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 4