N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 387221
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: s1c(C(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-13-5-2-3-6-14(13)22-18(21-12)11-20-19(23)17-9-8-16(25-17)15-7-4-10-24-15/h8-9,15H,2-7,10-11H2,1H3,(H,20,23)
• InChIKey: XIYGLSWNMLAWTD-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]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 极化性: 37.075985 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.635178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0846324
• LogD (pH = 7.4): 3.0847669
• Log P: 3.0847688
• 摩尔折射率: 97.9229 cm^3

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.09