N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 369207
• 分子式: C29H39N5O5
• 平均质量: 537.65046
• 单一同位素质量: 537.29511937
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(CN(C(=O)CCn2nc(cc2C)C)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C29H39N5O5/c1-22-17-23(2)34(31-22)10-7-28(35)33(20-24-5-8-30-9-6-24)21-25-18-26(36-3)29(27(19-25)37-4)39-16-13-32-11-14-38-15-12-32/h5-6,8-9,17-19H,7,10-16,20-21H2,1-4H3
• InChIKey: LXKZGNWMUHNYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.9302895
• LogD (pH = 7.4): 1.6280321
• Log P: 1.645847
• 摩尔折射率: 160.6537 cm^3
• 极化性: 57.628513 Å^3
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.01
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 11