N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 477043
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(N2CCOCC2)CNC(=O)CCN2OCCCC2)oc(cc1)C
• Canonical SMILES: O=C(NCC(c1ccc(o1)C)N1CCOCC1)CCN1CCCCO1
• InChI: InChI=1S/C18H29N3O4/c1-15-4-5-17(25-15)16(20-9-12-23-13-10-20)14-19-18(22)6-8-21-7-2-3-11-24-21/h4-5,16H,2-3,6-14H2,1H3,(H,19,22)
• InChIKey: QQCDZBAHQFWMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.415622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27331772
• LogD (pH = 7.4): 0.1748462
• Log P: 0.18495367
• 摩尔折射率: 94.9012 cm^3
• 极化性: 37.112907 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7