[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 658256
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: n1c(cc(o1)CN(Cc1c(cc2c(c1)OCCCO2)OC)C)C(C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)16-9-15(25-20-16)12-21(3)11-14-8-18-19(10-17(14)22-4)24-7-5-6-23-18/h8-10,13H,5-7,11-12H2,1-4H3
• InChIKey: RYCQKZXGIMWXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• 别名: 1-(3-isopropylisoxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5922468
• LogD (pH = 7.4): 2.6515365
• Log P: 2.7139754
• 摩尔折射率: 96.6117 cm^3
• 极化性: 37.070522 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.24
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6