5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 574594
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC=C)c(ccc(c1)Cl)OC
• Canonical SMILES: C=CCN(C(=O)c1cc(Cl)ccc1OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H20ClNO3/c1-4-10-21(13-14-6-5-7-16(11-14)23-2)19(22)17-12-15(20)8-9-18(17)24-3/h4-9,11-12H,1,10,13H2,2-3H3
• InChIKey: WEWUWDVGEYXPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-5-chloro-2-methoxy-N-(3-methoxybenzyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.015663
• LogD (pH = 7.4): 4.015663
• Log P: 4.015663
• 摩尔折射率: 96.4363 cm^3
• 极化性: 36.774075 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.53
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7