N-{2-methyl-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]phenyl}oxolane-2-carboxamide

• ChemBase编号: 697788
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(c1c(c(NC(=O)C2OCCC2)ccc1)C)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1C)NC(=O)C1CCCO1)CC#Cc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-3-16-27(17-8-12-20-10-5-4-6-11-20)25(29)21-13-7-14-22(19(21)2)26-24(28)23-15-9-18-30-23/h4-7,10-11,13-14,23H,3,9,15-18H2,1-2H3,(H,26,28)
• InChIKey: CZKFOUCSXSTIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]phenyl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-methyl-3-[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]phenyl}oxolane-2-carboxamide
• 别名: N-(2-methyl-3-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5436497
• LogD (pH = 7.4): 4.543648
• Log P: 4.5436497
• 摩尔折射率: 118.0908 cm^3
• 极化性: 44.828487 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8