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

• ChemBase编号: 583604
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CCC1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-24(10-6-17-8-12-27-13-9-17)22(26)20-16-28-21(23-20)15-25-11-7-18-4-2-3-5-19(18)14-25/h2-5,16-17H,6-15H2,1H3
• InChIKey: RUEYDTCMFLBMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-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-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5352434
• LogD (pH = 7.4): 2.1487358
• Log P: 2.1663065
• 摩尔折射率: 109.0306 cm^3
• 极化性: 41.52369 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.35
• LOG S: -1.21
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6