6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 856765
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1cnc(N2CCCCCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-24(15-18-16-27-19-8-4-5-9-20(19)28-18)22(26)17-10-11-21(23-14-17)25-12-6-2-3-7-13-25/h4-5,8-11,14,18H,2-3,6-7,12-13,15-16H2,1H3
• InChIKey: QEAANICREDFVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylpyridine-3-carboxamide
• 别名: 6-azepan-1-yl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3380587
• LogD (pH = 7.4): 3.424394
• Log P: 3.4256225
• 摩尔折射率: 108.9746 cm^3
• 极化性: 41.311375 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4