N-(3-hydroxybutyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 683684
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1noc(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C18H23N3O3/c1-13(22)6-8-19-18(23)17-10-16(24-20-17)12-21-9-7-14-4-2-3-5-15(14)11-21/h2-5,10,13,22H,6-9,11-12H2,1H3,(H,19,23)
• InChIKey: WLDNNJRHBGUQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxybutyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-hydroxybutyl)-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(3-hydroxybutyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.215666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.071918845
• LogD (pH = 7.4): 1.1203315
• Log P: 1.2101501
• 摩尔折射率: 93.022 cm^3
• 极化性: 34.827785 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.86
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6