6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 631212
• 分子式: C23H27N5O5
• 平均质量: 453.49098
• 单一同位素质量: 453.20121899
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H27N5O5/c1-27(14-18-8-10-33-26-18)12-16-4-6-19(7-5-16)32-15-17-3-2-9-28(13-17)22(30)20-11-21(29)25-23(31)24-20/h4-8,10-11,17H,2-3,9,12-15H2,1H3,(H2,24,25,29,31)
• InChIKey: LDUSLJQLPVJEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.817209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5469383
• LogD (pH = 7.4): 0.58355474
• Log P: 0.67900085
• 摩尔折射率: 121.6687 cm^3
• 极化性: 45.882313 Å^3
• 极化表面积: 117.01 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: 7
• 质子供体: 2
• Log P: -0.85
• LOG S: -3.3
• 极化表面积: 124.53 Å^2
• 可自由旋转的化学键: 8