2,3,5,6-tetramethyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

• ChemBase编号: 573597
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2c(C)c(C)cc(c2C)C)nc2c1CCCC2
• InChI: InChI=1S/C21H27N3O/c1-12-10-13(2)15(4)20(14(12)3)21(25)22-11-19-23-16(5)17-8-6-7-9-18(17)24-19/h10H,6-9,11H2,1-5H3,(H,22,25)
• InChIKey: LWUQRXOENBZIGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 4.751334
• LogD (pH = 7.4): 4.751469
• Log P: 4.751471
• 摩尔折射率: 102.6354 cm^3
• 极化性: 38.10817 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.500204
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.71
• LOG S: -4.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1