N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase编号: 563323
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H25N3O3/c1-13-4-5-15-14(10-13)21(17(23)24-15)8-6-16(22)19-11-18(2)7-9-20(3)12-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: QLNDXPNXMODNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.526353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.727477
• LogD (pH = 7.4): -0.08849699
• Log P: 1.4175901
• 摩尔折射率: 91.8364 cm^3
• 极化性: 35.50153 Å^3
• 极化表面积: 61.88 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: 1.66
• LOG S: -3.03
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5