(1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 614001
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C12C(C(=O)N(Cc3onc(c3)C)C)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H25N3O5/c1-4-25-8-7-22-11-19-6-5-14(26-19)15(16(19)18(22)24)17(23)21(3)10-13-9-12(2)20-27-13/h5-6,9,14-16H,4,7-8,10-11H2,1-3H3/t14-,15?,16?,19-/m0/s1
• InChIKey: HNCQEVIMTJWEHI-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2-ethoxyethyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2-ethoxyethyl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Log P: -0.7538392
• 摩尔折射率: 97.8828 cm^3
• 极化性: 37.175697 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.36282
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75384367
• LogD (pH = 7.4): -0.75383925

Provided by Chembridge

• Log P: 0.14
• LOG S: -1.99
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0