N-({4-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]azepan-4-yl}methyl)pyrrolidine-1-carboxamide

• ChemBase编号: 596051
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C(=O)(N1CCCC1)NCC1(CCN(Cc2cc(=O)c(co2)OC)CCC1)O
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(CC1)(O)CNC(=O)N1CCCC1
• InChI: InChI=1S/C19H29N3O5/c1-26-17-13-27-15(11-16(17)23)12-21-7-4-5-19(25,6-10-21)14-20-18(24)22-8-2-3-9-22/h11,13,25H,2-10,12,14H2,1H3,(H,20,24)
• InChIKey: DMFKVLVYYCKIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]azepan-4-yl}methyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(5-methoxy-4-oxopyran-2-yl)methyl]azepan-4-yl}methyl)pyrrolidine-1-carboxamide
• 别名: N-({4-hydroxy-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-4-azepanyl}methyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.292917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9063375
• LogD (pH = 7.4): -0.52942365
• Log P: -0.3782503
• 摩尔折射率: 103.4069 cm^3
• 极化性: 39.060875 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.36
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5