N-[3-(3-ethylphenoxy)propyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 368314
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1cnc(nc1)OC)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1cnc(nc1)OC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-14-7-5-8-16(11-14)24-10-6-9-21(2)17(22)15-12-19-18(23-3)20-13-15/h5,7-8,11-13H,4,6,9-10H2,1-3H3
• InChIKey: JHECFEVQEWJICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-2-methoxy-N-methylpyrimidine-5-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-2-methoxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5308418
• LogD (pH = 7.4): 2.530842
• Log P: 2.530842
• 摩尔折射率: 93.0631 cm^3
• 极化性: 35.153465 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8