N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 441078
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1occc1)CCN1CCOCC1)C)C
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N4O3/c1-16-19(17(2)22(3)21-16)6-7-20(25)24(15-18-5-4-12-27-18)9-8-23-10-13-26-14-11-23/h4-5,12H,6-11,13-15H2,1-3H3
• InChIKey: UVGNRKLDDKBAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2-furylmethyl)-N-[2-(4-morpholinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47748977
• LogD (pH = 7.4): 1.0254508
• Log P: 1.0396277
• 摩尔折射率: 116.3239 cm^3
• 极化性: 40.006878 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8