N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-6-[(propan-2-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 519869
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1cnc(NC(C)C)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)21-18-9-8-14(10-20-18)19(23)22(3)11-15-12-24-16-6-4-5-7-17(16)25-15/h4-10,13,15H,11-12H2,1-3H3,(H,20,21)
• InChIKey: VFUWZVWGNHDFCL-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-[(propan-2-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(isopropylamino)-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(isopropylamino)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1470711
• LogD (pH = 7.4): 2.2670207
• Log P: 2.268805
• 摩尔折射率: 97.1642 cm^3
• 极化性: 36.51929 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5