5-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 589912
• 分子式: C20H19N3O4S
• 平均质量: 397.44756
• 单一同位素质量: 397.1096271
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OC)OCC2)c(=O)[nH]cnc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cnc[nH]c1=O)c1ccc(s1)C
• InChI: InChI=1S/C20H19N3O4S/c1-12-3-4-17(28-12)13-7-14-10-23(5-6-27-18(14)16(8-13)26-2)20(25)15-9-21-11-22-19(15)24/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,21,22,24)
• InChIKey: BISUUYDGDVJYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9776218
• LogD (pH = 7.4): 1.9709865
• Log P: 1.9777098
• 摩尔折射率: 105.2015 cm^3
• 极化性: 41.076 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.86
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3