N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propanamide

• ChemBase编号: 754911
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(C(C(=O)NC)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1cc2CCCCc2n(c1=O)C)C)C
• InChI: InChI=1S/C16H23N3O3/c1-10(14(20)17-2)18(3)15(21)12-9-11-7-5-6-8-13(11)19(4)16(12)22/h9-10H,5-8H2,1-4H3,(H,17,20)
• InChIKey: CUCNDXDOEQZYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]propanamide
• IUPAC传统名: N-methyl-2-[N-methyl-1-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)formamido]propanamide
• 别名: N,1-dimethyl-N-[1-methyl-2-(methylamino)-2-oxoethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.521001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11952957
• LogD (pH = 7.4): -0.11952929
• Log P: -0.119529285
• 摩尔折射率: 85.3532 cm^3
• 极化性: 31.912527 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.47
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3