N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]oxane-2-carboxamide

• ChemBase编号: 622468
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H26N2O2/c21-18(17-10-3-4-14-22-17)19-11-6-13-20-12-5-8-15-7-1-2-9-16(15)20/h1-2,7,9,17H,3-6,8,10-14H2,(H,19,21)
• InChIKey: WGPLOQUMSTXNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]oxane-2-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]oxane-2-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.588222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2444618
• LogD (pH = 7.4): 2.530572
• Log P: 2.5357702
• 摩尔折射率: 88.9969 cm^3
• 极化性: 33.930912 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5