N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyridin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 771360
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C(=O)(c1cnc(cc1)c1ccncc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H19N3O3/c1-24(13-17-14-26-19-4-2-3-5-20(19)27-17)21(25)16-6-7-18(23-12-16)15-8-10-22-11-9-15/h2-12,17H,13-14H2,1H3
• InChIKey: MMJVFRVUAPUVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyridin-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2,4'-bipyridine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2272546
• LogD (pH = 7.4): 2.243379
• Log P: 2.2435896
• 摩尔折射率: 100.0968 cm^3
• 极化性: 39.902092 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4