4-[(4-methyl-1,3-thiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 421254
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O2S2/c1-12-11-24-18(20-12)10-21-5-6-23-19-15(9-21)7-14(8-16(19)22)17-4-3-13(2)25-17/h3-4,7-8,11,22H,5-6,9-10H2,1-2H3
• InChIKey: VVFLZNBEYXMNCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4454055
• LogD (pH = 7.4): 3.9251862
• Log P: 3.9399178
• 摩尔折射率: 101.8977 cm^3
• 极化性: 40.251762 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.65
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3