N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 682478
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H24N2O3S/c1-12-7-15(24-21-12)8-14-10-23-11-16(14)20-19(22)18-9-13-5-3-2-4-6-17(13)25-18/h7,9,14,16H,2-6,8,10-11H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: ISLCELJAPUYTIE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.727844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2086322
• LogD (pH = 7.4): 3.2086375
• Log P: 3.2086377
• 摩尔折射率: 97.7318 cm^3
• 极化性: 36.706398 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.53
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4