N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 657578
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(CN(C2CC2)Cc2ncccc2)c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-22-17-11-19-18(23-8-9-24-19)10-14(17)12-21(16-5-6-16)13-15-4-2-3-7-20-15/h2-4,7,10-11,16H,5-6,8-9,12-13H2,1H3
• InChIKey: HUZLFAHBWFCUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4704652
• LogD (pH = 7.4): 2.2915235
• Log P: 2.323941
• 摩尔折射率: 91.166 cm^3
• 极化性: 35.84631 Å^3
• 极化表面积: 43.82 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: 0
• Log P: 2.23
• LOG S: -1.18
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6