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

• ChemBase编号: 334948
• 分子式: C29H25N3O4
• 平均质量: 479.5265
• 单一同位素质量: 479.1845063
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H25N3O4/c1-18-25(15-31-28(33)21-8-9-26-27(13-21)36-17-35-26)24-10-11-32(16-23(24)14-30-18)29(34)22-7-6-19-4-2-3-5-20(19)12-22/h2-9,12-14H,10-11,15-17H2,1H3,(H,31,33)
• InChIKey: OQVIOTBNPDSIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(naphthalene-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-methyl-7-(naphthalene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[3-methyl-7-(2-naphthoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.190002
• LogD (pH = 7.4): 3.3581245
• Log P: 3.3607974
• 摩尔折射率: 136.0914 cm^3
• 极化性: 52.639034 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.42
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4