N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 398008
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C26H26ClN3O4/c1-17-23(14-29-26(32)24-9-8-21(34-24)16-33-2)22-11-12-30(15-19(22)13-28-17)25(31)10-5-18-3-6-20(27)7-4-18/h3-10,13H,11-12,14-16H2,1-2H3,(H,29,32)/b10-5+
• InChIKey: BUOWLXJNUDOKSN-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-({7-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5426195
• LogD (pH = 7.4): 2.7107408
• Log P: 2.7134137
• 摩尔折射率: 132.2603 cm^3
• 极化性: 49.539703 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -7.05
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6