[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine

• ChemBase编号: 649484
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1([nH]nc(c1)CN(Cc1c(cc2c(c1)OCCCO2)OC)C)C1CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H25N3O3/c1-22(12-15-9-16(21-20-15)13-4-5-13)11-14-8-18-19(10-17(14)23-2)25-7-3-6-24-18/h8-10,13H,3-7,11-12H2,1-2H3,(H,20,21)
• InChIKey: FJBHXTBYOGOSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3670729
• LogD (pH = 7.4): 2.0423112
• Log P: 2.0635233
• 摩尔折射率: 97.0076 cm^3
• 极化性: 37.161533 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.17
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6