N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 818612
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H21N3O/c1-14-20(18-9-10-22-11-16(18)12-23-14)13-24-21(25)19-8-4-6-15-5-2-3-7-17(15)19/h2-8,12,22H,9-11,13H2,1H3,(H,24,25)
• InChIKey: JXABBDVQSZYXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-naphthamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.31
• 极化表面积: 54.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.326801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75539607
• LogD (pH = 7.4): 0.77684647
• Log P: 2.273447
• 摩尔折射率: 100.0881 cm^3
• 极化性: 39.2553 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3