1-{3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 427563
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(COc3ccc(CN(Cc4nocc4)C)cc3)CCC2)ccc1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H33N5O4/c1-31(19-24-11-15-37-30-24)17-21-7-9-26(10-8-21)36-20-22-4-3-13-32(18-22)27(34)23-5-2-6-25(16-23)33-14-12-29-28(33)35/h2,5-11,15-16,22H,3-4,12-14,17-20H2,1H3,(H,29,35)
• InChIKey: VGDHHNMQPJQLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-[3-({3-[(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1321309
• LogD (pH = 7.4): 2.2786558
• Log P: 2.357876
• 摩尔折射率: 141.2916 cm^3
• 极化性: 53.514286 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.34
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 9