2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}acetamide

• ChemBase编号: 573089
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: n1c(CC(=O)NCCCOc2ccc(CN3Cc4c(CC3)cccc4)cc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCOc1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O2S/c1-19-27-23(18-31-19)15-25(29)26-12-4-14-30-24-9-7-20(8-10-24)16-28-13-11-21-5-2-3-6-22(21)17-28/h2-3,5-10,18H,4,11-17H2,1H3,(H,26,29)
• InChIKey: BXGLENGJTSUPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}acetamide
• IUPAC传统名: N-{3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{3-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.135861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1346233
• LogD (pH = 7.4): 2.900353
• Log P: 3.6052032
• 摩尔折射率: 125.2441 cm^3
• 极化性: 48.219166 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.21
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9