N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 850918
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2Cc3c(CC2)cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-14-8-18(26-22-14)9-17-12-25-13-19(17)21-20(24)11-23-7-6-15-4-2-3-5-16(15)10-23/h2-5,8,17,19H,6-7,9-13H2,1H3,(H,21,24)/t17-,19+/m1/s1
• InChIKey: GILYKWUEYDESHN-MJGOQNOKSA-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]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.642289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2894879
• LogD (pH = 7.4): 0.9622801
• Log P: 1.0681796
• 摩尔折射率: 99.5013 cm^3
• 极化性: 37.9785 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5