N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 698646
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H19N3O4/c1-11-6-13(26-22-11)7-12-9-25-10-17(12)21-19(24)16-8-20-18(23)15-5-3-2-4-14(15)16/h2-6,8,12,17H,7,9-10H2,1H3,(H,20,23)(H,21,24)/t12-,17+/m1/s1
• InChIKey: GIIIXLZPXNYTDS-PXAZEXFGSA-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]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 94.9414 cm^3
• 极化性: 35.551136 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.587669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45097595
• LogD (pH = 7.4): 0.45095712
• Log P: 0.45098218

Provided by Chembridge

• 极化表面积: 97.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.22