N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 781818
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c12c(CN(CCC(=O)NC3c4c(CC3)cccc4)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NC1CCc2c1cccc2
• InChI: InChI=1S/C23H28N2O3/c1-16-14-25(15-18-7-9-19(27-2)13-22(18)28-16)12-11-23(26)24-21-10-8-17-5-3-4-6-20(17)21/h3-7,9,13,16,21H,8,10-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: XWUBOYJHLGSOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.228771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86666304
• LogD (pH = 7.4): 2.618053
• Log P: 3.244777
• 摩尔折射率: 109.6732 cm^3
• 极化性: 42.801357 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4