N-cyclopropyl-1-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 545387
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1c(=O)oc2c1cc(C)cc2)NC1CC1
• InChI: InChI=1S/C19H24N4O4/c1-12-2-5-16-14(10-12)23(19(26)27-16)8-6-17(24)22-9-7-20-11-15(22)18(25)21-13-3-4-13/h2,5,10,13,15,20H,3-4,6-9,11H2,1H3,(H,21,25)
• InChIKey: VFWPPFNJOKQMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.749957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4719925
• LogD (pH = 7.4): -0.065846786
• Log P: 0.10082886
• 摩尔折射率: 97.3363 cm^3
• 极化性: 37.871185 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 5