7-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 522469
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: C1(C(=O)NCCc2oc(cc2)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H21NO4/c1-12-3-5-15(23-12)7-8-19-18(20)14-9-13-4-6-16(21-2)10-17(13)22-11-14/h3-6,10,14H,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: YZBOLOSONPGWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[2-(5-methyl-2-furyl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.995691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9819866
• LogD (pH = 7.4): 1.9819866
• Log P: 1.9819868
• 摩尔折射率: 86.7184 cm^3
• 极化性: 33.285038 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 5