N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(methylamino)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 474198
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C(C)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C(C)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-13(2)22(19(23)14-8-9-21-18(10-14)20-3)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: NGYURIBYJGCASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(methylamino)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1815066
• LogD (pH = 7.4): 2.2675803
• Log P: 2.268805
• 摩尔折射率: 97.1642 cm^3
• 极化性: 36.51979 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: 3.05
• LOG S: -4.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5