2-methoxy-N-methyl-5-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 528385
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCCN2c3c(CCC2)cccc3)c1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H26N4O3/c1-22-20(26)17-14-16(9-10-19(17)28-2)24-21(27)23-11-13-25-12-5-7-15-6-3-4-8-18(15)25/h3-4,6,8-10,14H,5,7,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)
• InChIKey: MLXZUJVHDKQJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-({[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 5-({[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamoyl}amino)-2-methoxy-N-methylbenzamide
• 别名: 5-[({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}carbonyl)amino]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.461646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3654535
• LogD (pH = 7.4): 2.411336
• Log P: 2.4119537
• 摩尔折射率: 111.3609 cm^3
• 极化性: 40.838135 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.8
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6