3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 727907
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(OC(CN(C1)CCC(=O)NCCCn1cncc1)C)ccc(c2)C
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cc(C)cc2)NCCCn1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-16-4-5-19-18(12-16)14-24(13-17(2)26-19)10-6-20(25)22-7-3-9-23-11-8-21-15-23/h4-5,8,11-12,15,17H,3,6-7,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: QYCKLEBBBSZSIQ-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-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(imidazol-1-yl)propyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(1H-imidazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.69661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7321459
• LogD (pH = 7.4): 0.4941284
• Log P: 1.614059
• 摩尔折射率: 102.8637 cm^3
• 极化性: 39.593822 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7