1-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 539609
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(C(=O)NCC(c2oc(cc2)C)N2CCOCC2)ccc1)C1CC1
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H25N3O3/c1-14-4-7-18(25-14)17(21-9-11-24-12-10-21)13-20-19(23)16-3-2-8-22(16)15-5-6-15/h2-4,7-8,15,17H,5-6,9-13H2,1H3,(H,20,23)
• InChIKey: AYWVTPUOTGQAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrrole-2-carboxamide
• 别名: 1-cyclopropyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.700875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2058444
• LogD (pH = 7.4): 1.5734421
• Log P: 1.5808803
• 摩尔折射率: 95.6943 cm^3
• 极化性: 36.3649 Å^3
• 极化表面积: 59.64 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: 0.0
• LOG S: -3.01
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6