3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-yl)propanamide

• ChemBase编号: 588204
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c12c(OC(CN(C1)CCC(=O)NC1CCOCC1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NC2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H30N2O4/c1-3-17-14-22(9-6-20(23)21-16-7-10-25-11-8-16)13-15-12-18(24-2)4-5-19(15)26-17/h4-5,12,16-17H,3,6-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: KWIRJGKARAGHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(oxan-4-yl)propanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxan-4-yl)propanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.341131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0745884
• LogD (pH = 7.4): 0.6958216
• Log P: 1.4597881
• 摩尔折射率: 100.4793 cm^3
• 极化性: 39.43337 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.97
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4