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

• ChemBase编号: 562785
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NC(CN1CCCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)NC(CN1CCCC1)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,16-25-10-5-6-11-25)23-21(27)20-13-19(28-24-20)15-26-12-9-17-7-3-4-8-18(17)14-26/h3-4,7-8,13H,5-6,9-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: RVDSZJBVZWEUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-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-methyl-1-(pyrrolidin-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.697541
• LogD (pH = 7.4): 1.2032629
• Log P: 2.5453112
• 摩尔折射率: 112.0626 cm^3
• 极化性: 42.356743 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.85
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6