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

• ChemBase编号: 716285
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1cnc(N2CCCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-22(13-16-14-25-17-6-2-3-7-18(17)26-16)20(24)15-8-9-19(21-12-15)23-10-4-5-11-23/h2-3,6-9,12,16H,4-5,10-11,13-14H2,1H3
• InChIKey: UCDKYYDFIJHBBX-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-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-pyrrolidin-1-ylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.448924
• LogD (pH = 7.4): 2.5352564
• Log P: 2.5364852
• 摩尔折射率: 99.7726 cm^3
• 极化性: 37.633434 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: 1.93
• LOG S: -3.42
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4