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

• ChemBase编号: 770404
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c12c(CN(CCC(=O)NC3Cc4c(C3)cccc4)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c1-16-14-25(15-19-7-8-21(27-2)13-22(19)28-16)10-9-23(26)24-20-11-17-5-3-4-6-18(17)12-20/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,24,26)
• InChIKey: BMBNUGULIPWOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-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-2-yl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(2,3-dihydro-1H-inden-2-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: 15.38153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7204241
• LogD (pH = 7.4): 2.470125
• Log P: 3.0888696
• 摩尔折射率: 109.8272 cm^3
• 极化性: 42.803635 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: 3.71
• LOG S: -4.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4