5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 659532
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H27N3O4/c25-21(17-12-20(28-16-17)14-23-7-10-26-11-8-23)24(15-19-5-3-9-27-19)13-18-4-1-2-6-22-18/h1-2,4,6,12,16,19H,3,5,7-11,13-15H2
• InChIKey: BSPQRSQJIVVZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71389174
• LogD (pH = 7.4): 1.054844
• Log P: 1.0612428
• 摩尔折射率: 105.1261 cm^3
• 极化性: 40.454693 Å^3
• 极化表面积: 68.04 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: 0
• Log P: -0.46
• LOG S: -1.63
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7