N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 342391
• 分子式: C25H26ClN3O3S
• 平均质量: 484.01024
• 单一同位素质量: 483.13834039
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H26ClN3O3S/c1-16-23(13-28-24(30)10-18-7-9-33-15-18)22-6-8-29(14-19(22)12-27-16)25(31)17(2)32-21-5-3-4-20(26)11-21/h3-5,7,9,11-12,15,17H,6,8,10,13-14H2,1-2H3,(H,28,30)
• InChIKey: GVXREBBOUDOXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.007102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.173398
• LogD (pH = 7.4): 3.341559
• Log P: 3.3442326
• 摩尔折射率: 129.6218 cm^3
• 极化性: 49.856575 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7