N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 368733
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c12c(OC(CN(C1)CCNC(=O)C(N1CCOCC1)c1cnccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)C(c2cccnc2)N2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H34N4O4/c1-3-21-18-28(17-20-15-22(31-2)6-7-23(20)33-21)10-9-27-25(30)24(19-5-4-8-26-16-19)29-11-13-32-14-12-29/h4-8,15-16,21,24H,3,9-14,17-18H2,1-2H3,(H,27,30)
• InChIKey: FYUQJXIGDVUXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.001856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1718454
• LogD (pH = 7.4): 1.6246333
• Log P: 1.7804903
• 摩尔折射率: 126.599 cm^3
• 极化性: 49.64774 Å^3

Provided by Chembridge

• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.43