2-(3-chlorophenoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 537849
• 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)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22ClN3O2/c1-12-18(17-6-7-21-9-14(17)10-22-12)11-23-19(24)13(2)25-16-5-3-4-15(20)8-16/h3-5,8,10,13,21H,6-7,9,11H2,1-2H3,(H,23,24)
• InChIKey: LUAFIFFXVGVCQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9093397
• LogD (pH = 7.4): 0.62289906
• Log P: 2.1195085
• 摩尔折射率: 98.2282 cm^3
• 极化性: 38.147106 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: 2.2
• LOG S: -2.4
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5