N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 382984
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H27N3O2/c1-15(2)14-27-18-8-6-7-17(13-18)22(26)23-12-11-21-24-16(3)19-9-4-5-10-20(19)25-21/h6-8,13H,1,4-5,9-12,14H2,2-3H3,(H,23,26)
• InChIKey: XSSYNGUMZWTLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.594494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7121325
• LogD (pH = 7.4): 3.7124703
• Log P: 3.7124746
• 摩尔折射率: 107.0779 cm^3
• 极化性: 40.691914 Å^3
• 极化表面积: 64.11 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: 3.95
• LOG S: -5.24
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7