N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 419507
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(CN(C2CC2)Cc2ccncc2)c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c1-23-18-12-20-19(24-9-2-10-25-20)11-16(18)14-22(17-3-4-17)13-15-5-7-21-8-6-15/h5-8,11-12,17H,2-4,9-10,13-14H2,1H3
• InChIKey: ZUWAXVJUIVDSRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5604932
• LogD (pH = 7.4): 2.0738225
• Log P: 2.3024287
• 摩尔折射率: 96.5536 cm^3
• 极化性: 37.687042 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: 2.63
• LOG S: -1.62
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6