3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase编号: 328039
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c12c(CN(CCC(=O)NCC3(N4CCOCC4)CCCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H37N3O4/c1-19-16-26(17-20-5-6-21(29-2)15-22(20)31-19)10-7-23(28)25-18-24(8-3-4-9-24)27-11-13-30-14-12-27/h5-6,15,19H,3-4,7-14,16-18H2,1-2H3,(H,25,28)
• InChIKey: SKYJPIQTUCCNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.549064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1098888
• LogD (pH = 7.4): 1.1603248
• Log P: 2.0546942
• 摩尔折射率: 120.8762 cm^3
• 极化性: 47.59529 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -1.96
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6