2-(4-chloro-2-methylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 527327
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12-7-15(20)3-4-18(12)25-11-19(24)23-10-17-13(2)22-9-14-8-21-6-5-16(14)17/h3-4,7,9,21H,5-6,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: UIYCBZMKQCZKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.333837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9646831
• LogD (pH = 7.4): 0.5675553
• Log P: 2.0641656
• 摩尔折射率: 98.7755 cm^3
• 极化性: 38.063374 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.38
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5