N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 570522
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(c2c(CN(Cc3cc4c(c(c3)OC)OCO4)CC2)cnc1C)CNC(=O)CSc1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)cnc(c3CNC(=O)CSc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H29N3O4S/c1-18-23(13-29-26(31)16-35-21-6-4-3-5-7-21)22-8-9-30(15-20(22)12-28-18)14-19-10-24(32-2)27-25(11-19)33-17-34-27/h3-7,10-12H,8-9,13-17H2,1-2H3,(H,29,31)
• InChIKey: WXDUDDVOFROOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({7-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.976504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96579087
• LogD (pH = 7.4): 2.65308
• Log P: 2.9943373
• 摩尔折射率: 137.5102 cm^3
• 极化性: 53.219086 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.1
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7