9-methoxy-4-(6-methoxypyrimidin-4-yl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 329184
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(c2cc(ncn2)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ncnc(c1)OC)c1cccs1
• InChI: InChI=1S/C19H19N3O3S/c1-23-15-9-13(16-4-3-7-26-16)8-14-11-22(5-6-25-19(14)15)17-10-18(24-2)21-12-20-17/h3-4,7-10,12H,5-6,11H2,1-2H3
• InChIKey: XJMDZUXGZPVQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(6-methoxypyrimidin-4-yl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(6-methoxypyrimidin-4-yl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(6-methoxypyrimidin-4-yl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.789579
• LogD (pH = 7.4): 3.850171
• Log P: 3.8510022
• 摩尔折射率: 101.8372 cm^3
• 极化性: 39.37542 Å^3
• 极化表面积: 56.71 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: 0
• Log P: 3.5
• LOG S: -4.88
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4