N-[1-(furan-2-ylmethyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 387601
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)NC1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O4/c1-25-19-6-2-4-15-12-16(14-27-20(15)19)21(24)22-17-7-9-23(10-8-17)13-18-5-3-11-26-18/h2-6,11,16-17H,7-10,12-14H2,1H3,(H,22,24)
• InChIKey: HAQZAANWWGRSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-ylmethyl)piperidin-4-yl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[1-(2-furylmethyl)-4-piperidinyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.994552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6919292
• LogD (pH = 7.4): 1.0690256
• Log P: 1.7492718
• 摩尔折射率: 102.1544 cm^3
• 极化性: 39.679092 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5