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

• ChemBase编号: 329235
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: CCC1CN(CC(=O)NCCCN2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H33N3O4/c1-3-18-15-24(14-17-13-19(26-2)5-6-20(17)28-18)16-21(25)22-7-4-8-23-9-11-27-12-10-23/h5-6,13,18H,3-4,7-12,14-16H2,1-2H3,(H,22,25)
• InChIKey: CGXQBBYXHHJURF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4084493
• LogD (pH = 7.4): 0.92632943
• Log P: 1.1216931
• 摩尔折射率: 109.2634 cm^3
• 极化性: 42.800846 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -1.06
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6