N-[2-(pyrrolidin-1-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 678401
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)NCCN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(21-8-12-23-9-3-4-10-23)19-13-18(26-22-19)15-24-11-7-16-5-1-2-6-17(16)14-24/h1-2,5-6,13H,3-4,7-12,14-15H2,(H,21,25)
• InChIKey: MEBOCFDTRBPNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidin-1-yl)ethyl]-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-[2-(pyrrolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[2-(1-pyrrolidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化性: 38.67536 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.201532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8902309
• LogD (pH = 7.4): 1.0517734
• Log P: 1.8481594
• 摩尔折射率: 103.0056 cm^3

Provided by Chembridge

• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.37