2-(2,5-dimethylphenoxy)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

• ChemBase编号: 639406
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c2c(c(nc1CNC(=O)C(Oc1c(ccc(c1)C)C)C)C)CCCC2
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)NCc1nc(C)c2c(n1)CCCC2)C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-9-10-14(2)19(11-13)26-16(4)21(25)22-12-20-23-15(3)17-7-5-6-8-18(17)24-20/h9-11,16H,5-8,12H2,1-4H3,(H,22,25)
• InChIKey: GPWCECNGGZCXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.67541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.034726
• LogD (pH = 7.4): 4.034859
• Log P: 4.034863
• 摩尔折射率: 102.3385 cm^3
• 极化性: 39.156124 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.88
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5