1-[2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 417064
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(onc(c1)C)CN(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C25H31N3O3/c1-19-13-24(31-26-19)17-27(2)14-22-9-5-6-10-25(22)30-18-23(29)16-28-12-11-20-7-3-4-8-21(20)15-28/h3-10,13,23,29H,11-12,14-18H2,1-2H3
• InChIKey: HHMSPDNWCNKGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9177316
• LogD (pH = 7.4): 2.1241114
• Log P: 3.0500324
• 摩尔折射率: 123.4913 cm^3
• 极化性: 47.368877 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.11
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 9