7-(5-methylthiophen-2-yl)-4-(morpholine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 647449
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)N1CCOCC1
• InChI: InChI=1S/C19H22N2O4S/c1-13-2-3-17(26-13)14-10-15-12-21(6-9-25-18(15)16(22)11-14)19(23)20-4-7-24-8-5-20/h2-3,10-11,22H,4-9,12H2,1H3
• InChIKey: LFTSMRSGIBZOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(morpholine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(morpholin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.520992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4742746
• LogD (pH = 7.4): 2.4710643
• Log P: 2.4743156
• 摩尔折射率: 99.974 cm^3
• 极化性: 39.29049 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 1