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

• ChemBase编号: 662134
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(sc2c(c1)CCCC2)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)CCCC2
• InChI: InChI=1S/C18H22N2O3S/c1-11-6-14(23-20-11)7-13-9-22-10-15(13)19-18(21)17-8-12-4-2-3-5-16(12)24-17/h6,8,13,15H,2-5,7,9-10H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: LGHJZVULVWRYGD-HIFRSBDPSA-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-1-benzothiophene-2-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-1-benzothiophene-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.727777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7640636
• LogD (pH = 7.4): 2.7640688
• Log P: 2.764069
• 摩尔折射率: 93.1308 cm^3
• 极化性: 34.874977 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