N-(3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}phenyl)oxolane-2-carboxamide

• ChemBase编号: 746482
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(NC(=O)C2OCCC2)ccc1
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C20H23N3O3/c1-14-12-21-9-8-16(14)13-23(2)20(25)15-5-3-6-17(11-15)22-19(24)18-7-4-10-26-18/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3,(H,22,24)
• InChIKey: HUYHELKGRMZEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}phenyl)oxolane-2-carboxamide
• IUPAC传统名: N-(3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}phenyl)oxolane-2-carboxamide
• 别名: N-[3-({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)phenyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.586658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6972086
• LogD (pH = 7.4): 1.9674438
• Log P: 1.9728029
• 摩尔折射率: 101.0294 cm^3
• 极化性: 37.674145 Å^3
• 极化表面积: 71.53 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: 0.07
• LOG S: -1.85
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5