N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 494030
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c2c(c(nc1CNC(=O)COc1ccc(NC(=O)CC)cc1)C)CCCC2
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H26N4O3/c1-3-20(26)24-15-8-10-16(11-9-15)28-13-21(27)22-12-19-23-14(2)17-6-4-5-7-18(17)25-19/h8-11H,3-7,12-13H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: XXYNOPFCYPJJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.2785425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.489699
• LogD (pH = 7.4): 2.4898286
• Log P: 2.4898357
• 摩尔折射率: 107.2521 cm^3
• 极化性: 40.52131 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.72
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7