N-[3-(1H-indazol-1-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 619194
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C24H25N5O2/c30-24(25-11-5-12-29-22-9-4-3-7-19(22)14-26-29)21-17-31-23(27-21)16-28-13-10-18-6-1-2-8-20(18)15-28/h1-4,6-9,14,17H,5,10-13,15-16H2,(H,25,30)
• InChIKey: QGZHECIQSCHCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(indazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[3-(1H-indazol-1-yl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.245979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8303065
• LogD (pH = 7.4): 2.4450052
• Log P: 2.4626472
• 摩尔折射率: 130.3479 cm^3
• 极化性: 46.253143 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.03
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7