(1R,4S)-N-[3-(1,3-benzoxazol-2-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 599395
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-18(2)19(3)10-11-20(18,17(24)26-19)16(23)21-12-6-9-15-22-13-7-4-5-8-14(13)25-15/h4-5,7-8H,6,9-12H2,1-3H3,(H,21,23)/t19-,20+/m1/s1
• InChIKey: RKHYXZUVTABCLI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-N-[3-(1,3-benzoxazol-2-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-N-[3-(1,3-benzoxazol-2-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-N-[3-(1,3-benzoxazol-2-yl)propyl]-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.1573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5812633
• LogD (pH = 7.4): 2.5812643
• Log P: 2.5812643
• 摩尔折射率: 93.9263 cm^3
• 极化性: 38.28518 Å^3
• 极化表面积: 81.43 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: 1
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5