N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 345106
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c2c(no1)cccc2)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2onc3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C18H18N4O2/c1-11-12-6-2-4-8-14(12)21-16(20-11)10-19-18(23)17-13-7-3-5-9-15(13)22-24-17/h3,5,7,9H,2,4,6,8,10H2,1H3,(H,19,23)
• InChIKey: ZMHVROQBCRDJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.127907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4789243
• LogD (pH = 7.4): 2.4790518
• Log P: 2.479061
• 摩尔折射率: 89.8683 cm^3
• 极化性: 34.56784 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.41
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3