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

• ChemBase编号: 369570
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c12c(OC(CN(C1)CCC(=O)NC1CCOC1)C)ccc(c2)C
• Canonical SMILES: O=C(NC1COCC1)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C18H26N2O3/c1-13-3-4-17-15(9-13)11-20(10-14(2)23-17)7-5-18(21)19-16-6-8-22-12-16/h3-4,9,14,16H,5-8,10-12H2,1-2H3,(H,19,21)
• InChIKey: AYBGZBJDZWXZHM-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-(oxolan-3-yl)propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxolan-3-yl)propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.544328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2080716
• LogD (pH = 7.4): 0.56073
• Log P: 1.5483986
• 摩尔折射率: 89.6679 cm^3
• 极化性: 34.992264 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.18
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4