1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

• ChemBase编号: 332254
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OC)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1Cc2ccccc2CN1C)C)C(=O)C
• InChI: InChI=1S/C22H27N3O3/c1-15(26)16-9-10-21(28-4)20(12-16)23-22(27)25(3)14-19-11-17-7-5-6-8-18(17)13-24(19)2/h5-10,12,19H,11,13-14H2,1-4H3,(H,23,27)
• InChIKey: NZBUXTHIJMSQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
• IUPAC传统名: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
• 别名: N'-(5-acetyl-2-methoxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.738193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9820048
• LogD (pH = 7.4): 2.397899
• Log P: 2.5675123
• 摩尔折射率: 111.8686 cm^3
• 极化性: 42.1893 Å^3
• 极化表面积: 61.88 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: 2.9
• LOG S: -4.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5