N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 367582
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)oc(cc1)OC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(o1)OC)CC1CCCN1CC
• InChI: InChI=1S/C22H37N3O4/c1-4-24-11-5-6-19(24)17-25(22(26)20-7-8-21(28-3)29-20)16-18-9-12-23(13-10-18)14-15-27-2/h7-8,18-19H,4-6,9-17H2,1-3H3
• InChIKey: VHIYSWWWEATYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-methoxy-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2997427
• LogD (pH = 7.4): -0.8646994
• Log P: 1.544553
• 摩尔折射率: 114.3287 cm^3
• 极化性: 44.319324 Å^3
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -0.07
• 极化表面积: 58.39 Å^2
• 可自由旋转的化学键: 7