(3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 570902
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-24(13-17-10-18(23-26-17)16-7-4-8-21-11-16)20(25)19-9-14-5-2-3-6-15(14)12-22-19/h2-8,10-11,19,22H,9,12-13H2,1H3/t19-/m1/s1
• InChIKey: IZWHPRQTRQHUBR-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63432527
• LogD (pH = 7.4): 1.1064423
• Log P: 1.7262552
• 摩尔折射率: 98.6005 cm^3
• 极化性: 39.015327 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4