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

• ChemBase编号: 720844
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(C(=O)C2(OCCC2)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C20H23NO4S/c1-13-4-5-17(26-13)14-10-15-12-21(7-9-24-18(15)16(22)11-14)19(23)20(2)6-3-8-25-20/h4-5,10-11,22H,3,6-9,12H2,1-2H3
• InChIKey: LAFMRLANXKQYJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4553666
• LogD (pH = 7.4): 3.4521573
• Log P: 3.4554076
• 摩尔折射率: 100.8824 cm^3
• 极化性: 39.984894 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2