N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 531695
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)scc2c1CCCC2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H22N2O3S/c1-11-6-14(23-20-11)7-13-8-22-9-16(13)19-18(21)17-15-5-3-2-4-12(15)10-24-17/h6,10,13,16H,2-5,7-9H2,1H3,(H,19,21)/t13-,16+/m1/s1
• InChIKey: YAHXLNSNPYOPDN-CJNGLKHVSA-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]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.966931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6316242
• LogD (pH = 7.4): 2.6316295
• Log P: 2.6316295
• 摩尔折射率: 93.1927 cm^3
• 极化性: 34.871128 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: 2.59
• LOG S: -3.94
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4