N-(2,3-dihydro-1H-inden-1-yl)-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 314578
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H26N2O2/c1-15-7-10-21-18(11-15)13-24(12-16(2)26-21)14-22(25)23-20-9-8-17-5-3-4-6-19(17)20/h3-7,10-11,16,20H,8-9,12-14H2,1-2H3,(H,23,25)
• InChIKey: OVYAQLXZAVFDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.174512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4492488
• LogD (pH = 7.4): 3.5989454
• Log P: 3.6788568
• 摩尔折射率: 103.5518 cm^3
• 极化性: 40.21535 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3