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

• ChemBase编号: 757724
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc2OCCCOc2cc1OC)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O3/c1-3-21(13-15-5-7-20-8-6-15)14-16-11-18-19(12-17(16)22-2)24-10-4-9-23-18/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
• InChIKey: BMGDAGAKFICVRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24648732
• LogD (pH = 7.4): 1.8651273
• Log P: 2.1936722
• 摩尔折射率: 94.091 cm^3
• 极化性: 36.574245 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: 2.79
• LOG S: -1.67
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6