[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 468881
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(CN(C(c2ncncc2)C)C)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-13(15-5-6-19-12-20-15)21(2)11-14-9-17-18(10-16(14)22-3)24-8-4-7-23-17/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3
• InChIKey: OQGCGYVDNICUJB-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0520172
• LogD (pH = 7.4): 1.7580198
• Log P: 1.7812625
• 摩尔折射率: 92.1353 cm^3
• 极化性: 35.68723 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.92
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5