7-methoxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 649040
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C1(C(=O)N(Cc2c(C)cccc2)CCOC)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)ccc(c2)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO4/c1-16-6-4-5-7-18(16)14-23(10-11-25-2)22(24)19-12-17-8-9-20(26-3)13-21(17)27-15-19/h4-9,13,19H,10-12,14-15H2,1-3H3
• InChIKey: MVBSIAXQRGFDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-(2-methoxyethyl)-N-(2-methylbenzyl)chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.352341
• LogD (pH = 7.4): 3.352341
• Log P: 3.352341
• 摩尔折射率: 105.2938 cm^3
• 极化性: 40.779552 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.95
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7