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

• ChemBase编号: 735104
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(N1CCOCC1)c1cnccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NCC(c2cccnc2)N2CCOCC2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H36N4O4/c1-3-22-19-29(18-21-15-23(32-2)6-7-25(21)34-22)10-8-26(31)28-17-24(20-5-4-9-27-16-20)30-11-13-33-14-12-30/h4-7,9,15-16,22,24H,3,8,10-14,17-19H2,1-2H3,(H,28,31)
• InChIKey: YDSYREAEVCCSMA-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-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.294226
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0858749
• LogD (pH = 7.4): 1.0516531
• Log P: 1.8653139
• 摩尔折射率: 131.2233 cm^3
• 极化性: 51.489117 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -1.48
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 7