N-[3-(dimethylamino)-1-phenylpropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 471502
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)NC(CCN(C)C)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-23(2)9-8-20(17-6-4-3-5-7-17)22-21(25)18-14-19(27-16-18)15-24-10-12-26-13-11-24/h3-7,14,16,20H,8-13,15H2,1-2H3,(H,22,25)
• InChIKey: MRSBVWZJFMXLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.005265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8780415
• LogD (pH = 7.4): -9.6693885E-4
• Log P: 1.6935496
• 摩尔折射率: 107.2085 cm^3
• 极化性: 41.04809 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 8