5-(morpholin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 671961
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-21(18-14-19(27-16-18)15-23-10-12-26-13-11-23)22-7-9-24-8-3-5-17-4-1-2-6-20(17)24/h1-2,4,6,14,16H,3,5,7-13,15H2,(H,22,25)
• InChIKey: CSQOXKZVVGOMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.90696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8470114
• LogD (pH = 7.4): 2.2180958
• Log P: 2.224927
• 摩尔折射率: 106.4694 cm^3
• 极化性: 39.864597 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6