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

• ChemBase编号: 743746
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(c1cnc(N2CCOCC2)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCOCC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-22(13-16-14-26-17-4-2-3-5-18(17)27-16)20(24)15-6-7-19(21-12-15)23-8-10-25-11-9-23/h2-7,12,16H,8-11,13-14H2,1H3
• InChIKey: ITPBFLZSTSIEFP-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-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8326043
• LogD (pH = 7.4): 1.9110817
• Log P: 1.9121872
• 摩尔折射率: 101.3061 cm^3
• 极化性: 38.345608 Å^3
• 极化表面积: 64.13 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: 0.87
• LOG S: -2.64
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4