N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 407687
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-16-12-17-4-2-3-5-20(17)24(16)7-6-22-21(25)18-13-19(27-15-18)14-23-8-10-26-11-9-23/h2-5,12-13,15H,6-11,14H2,1H3,(H,22,25)
• InChIKey: LIDCSLWFIJUPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.902942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8233113
• LogD (pH = 7.4): 2.1482158
• Log P: 2.1544254
• 摩尔折射率: 105.2631 cm^3
• 极化性: 40.96189 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: 2.12
• LOG S: -3.69
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 6