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

• ChemBase编号: 741899
• 分子式: C19H19NO3S
• 平均质量: 341.42406
• 单一同位素质量: 341.10856447
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1occc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1ccco1
• InChI: InChI=1S/C19H19NO3S/c1-13-4-5-18(24-13)14-9-15-11-20(12-16-3-2-7-22-16)6-8-23-19(15)17(21)10-14/h2-5,7,9-10,21H,6,8,11-12H2,1H3
• InChIKey: WVIBRMCPENNYPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0097322
• LogD (pH = 7.4): 4.0702066
• Log P: 4.136835
• 摩尔折射率: 95.1617 cm^3
• 极化性: 37.582638 Å^3
• 极化表面积: 45.84 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: 3.3
• LOG S: -3.5
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3