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

• ChemBase编号: 556381
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-20(17-13-18(26-15-17)14-22-9-11-25-12-10-22)21-6-8-23-7-5-16-3-1-2-4-19(16)23/h1-4,13,15H,5-12,14H2,(H,21,24)
• InChIKey: SJQGYWUZFIPGER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4419136
• LogD (pH = 7.4): 1.7740557
• Log P: 1.7803583
• 摩尔折射率: 101.8684 cm^3
• 极化性: 38.025227 Å^3
• 极化表面积: 57.95 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: 1.14
• LOG S: -2.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6