N-[(3-methoxyphenyl)methyl]-3-(N-methylmethanesulfonamido)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 737447
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1cc(OC)ccc1)CC=C)C)C
• Canonical SMILES: C=CCN(C(=O)CCN(S(=O)(=O)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C16H24N2O4S/c1-5-10-18(13-14-7-6-8-15(12-14)22-3)16(19)9-11-17(2)23(4,20)21/h5-8,12H,1,9-11,13H2,2-4H3
• InChIKey: DXWOJLQKKBXRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(N-methylmethanesulfonamido)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(N-methylmethanesulfonamido)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(3-methoxybenzyl)-3-[methyl(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5655598
• LogD (pH = 7.4): 0.56555986
• Log P: 0.56555986
• 摩尔折射率: 90.4984 cm^3
• 极化性: 35.715366 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8