[(8-methoxy-2H-chromen-3-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 738201
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: O1c2c(C=C(C1)CN(CC1CCN(Cc3oc(cc3)C)CC1)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H32N2O3/c1-18-7-8-22(29-18)16-26-11-9-19(10-12-26)14-25(2)15-20-13-21-5-4-6-23(27-3)24(21)28-17-20/h4-8,13,19H,9-12,14-17H2,1-3H3
• InChIKey: HHVHOVDKZABFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(8-methoxy-2H-chromen-3-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1521802
• LogD (pH = 7.4): 0.027114514
• Log P: 3.1620708
• 摩尔折射率: 118.0634 cm^3
• 极化性: 45.276493 Å^3
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.28
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 6