3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide

• ChemBase编号: 355613
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(CO)(C)C)C)ccc(c2)C
• Canonical SMILES: OCC(CNC(=O)CCN1CC(C)Oc2c(C1)cc(C)cc2)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-14-5-6-17-16(9-14)11-21(10-15(2)24-17)8-7-18(23)20-12-19(3,4)13-22/h5-6,9,15,22H,7-8,10-13H2,1-4H3,(H,20,23)
• InChIKey: WMMIUPDOLZVAGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8246635
• LogD (pH = 7.4): 0.93744004
• Log P: 1.9887052
• 摩尔折射率: 95.9748 cm^3
• 极化性: 37.48777 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6