N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]acetamide

• ChemBase编号: 654858
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1cc2c(OCO2)cc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc(cc1CN1CCc2c(C1)cccc2)c1ncccn1
• InChI: InChI=1S/C30H28N4O4/c35-29(33-16-21-6-8-27-28(14-21)38-20-37-27)19-36-26-9-7-23(30-31-11-3-12-32-30)15-25(26)18-34-13-10-22-4-1-2-5-24(22)17-34/h1-9,11-12,14-15H,10,13,16-20H2,(H,33,35)
• InChIKey: RHDNGQKLAXPBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.701145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0275602
• LogD (pH = 7.4): 3.7552903
• Log P: 4.2724805
• 摩尔折射率: 154.2445 cm^3
• 极化性: 55.948982 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.68
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 8