3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide

• ChemBase编号: 495432
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(Nc1c(c(C(=O)N(C)C)ccc1)C)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)C(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-15-17(19(25)23(2)3)6-5-7-18(15)22-20(26)24(12-13-27-4)14-16-8-10-21-11-9-16/h5-11H,12-14H2,1-4H3,(H,22,26)
• InChIKey: LMGWWGFPGUQHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• IUPAC传统名: 3-{[(2-methoxyethyl)(pyridin-4-ylmethyl)carbamoyl]amino}-N,N,2-trimethylbenzamide
• 别名: 3-({[(2-methoxyethyl)(pyridin-4-ylmethyl)amino]carbonyl}amino)-N,N,2-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.232915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.486411
• LogD (pH = 7.4): 1.5943818
• Log P: 1.5960017
• 摩尔折射率: 106.8033 cm^3
• 极化性: 39.54189 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7