8-methoxy-N-[(3-methyloxetan-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 661230
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: C1(C(=O)NCC2(COC2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C16H21NO4/c1-16(9-20-10-16)8-17-15(18)12-6-11-4-3-5-13(19-2)14(11)21-7-12/h3-5,12H,6-10H2,1-2H3,(H,17,18)
• InChIKey: GOZMBULOSOYVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(3-methyloxetan-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(3-methyloxetan-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(3-methyloxetan-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.294143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1602111
• LogD (pH = 7.4): 1.1602112
• Log P: 1.1602112
• 摩尔折射率: 77.8814 cm^3
• 极化性: 30.559456 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.06
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4