(2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}prop-2-enamide

• ChemBase编号: 344155
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N(C(=O)/C=C/c1occc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)/C=C/c1ccco1)CC1CCCN1CC
• InChI: InChI=1S/C23H37N3O3/c1-3-25-12-4-6-21(25)19-26(23(27)9-8-22-7-5-16-29-22)18-20-10-13-24(14-11-20)15-17-28-2/h5,7-9,16,20-21H,3-4,6,10-15,17-19H2,1-2H3/b9-8+
• InChIKey: WPMKECIBUNBAMM-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}prop-2-enamide
• 别名: (2E)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acrylamide

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -1.62
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 118.3579 cm^3
• 极化性: 45.512234 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0992994
• LogD (pH = 7.4): -0.7734821
• Log P: 2.1181908