N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase编号: 482963
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(C1Oc2c(CC1)cccc2)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)C1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C23H30N2O3/c1-17-7-9-20(27-17)16-25-13-11-18(12-14-25)15-24(2)23(26)22-10-8-19-5-3-4-6-21(19)28-22/h3-7,9,18,22H,8,10-16H2,1-2H3
• InChIKey: VXOBQTAEGOZKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)chromane-2-carboxamide

理论计算性质

JChem

• 极化性: 42.598915 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.649658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2700809
• LogD (pH = 7.4): 2.0293362
• Log P: 3.102069
• 摩尔折射率: 110.2996 cm^3

Provided by Chembridge

• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.75