3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase编号: 510949
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCC(=O)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-3-4-16(24-12)13-9-14-11-20(6-5-17(19)21)7-8-23-18(14)15(10-13)22-2/h3-4,9-10H,5-8,11H2,1-2H3,(H2,19,21)
• InChIKey: PFRXHVHOFCLVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3286001
• LogD (pH = 7.4): 1.9996369
• Log P: 2.4060628
• 摩尔折射率: 95.2467 cm^3
• 极化性: 37.931507 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5