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

• ChemBase编号: 395084
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC1OCCC1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCC1CCCO1
• InChI: InChI=1S/C19H28N2O3/c1-14-5-6-18-16(10-14)13-21(12-15(2)24-18)8-7-19(22)20-11-17-4-3-9-23-17/h5-6,10,15,17H,3-4,7-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: OIZIGCDHKFTLFZ-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-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.702162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.747607
• LogD (pH = 7.4): 1.0144966
• Log P: 2.0657613
• 摩尔折射率: 94.3125 cm^3
• 极化性: 36.832676 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: 3.13
• LOG S: -3.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5