N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 604112
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H34N2O4/c1-30(29(32)28-7-4-15-34-28)26(19-21-5-3-6-25(18-21)33-2)23-10-13-31(14-11-23)20-22-8-9-27-24(17-22)12-16-35-27/h3-9,15,17-18,23,26H,10-14,16,19-20H2,1-2H3
• InChIKey: ORYQDTHKAHGYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4167281
• LogD (pH = 7.4): 3.1564524
• Log P: 4.340812
• 摩尔折射率: 137.4762 cm^3
• 极化性: 52.65687 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 4.09
• LOG S: -4.31
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7