2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 543094
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H23N3O4/c21-19(24)18-10-14-3-1-2-4-15(14)11-23(18)20(25)16-9-17(27-13-16)12-22-5-7-26-8-6-22/h1-4,9,13,18H,5-8,10-12H2,(H2,21,24)
• InChIKey: VVRYFOMVIOQGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[5-(4-morpholinylmethyl)-3-furoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3724152
• LogD (pH = 7.4): 0.695578
• Log P: 0.7017398
• 摩尔折射率: 100.5122 cm^3
• 极化性: 38.190514 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4