N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 520015
• 分子式: C22H30ClNO4
• 平均质量: 407.9309
• 单一同位素质量: 407.18633613
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC(=C)Cl)c(cc1)OC)C1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)C1CCOC(C1)(C)C)C1CC1
• InChI: InChI=1S/C22H30ClNO4/c1-15(23)14-27-20-11-16(5-8-19(20)26-4)13-24(18-6-7-18)21(25)17-9-10-28-22(2,3)12-17/h5,8,11,17-18H,1,6-7,9-10,12-14H2,2-4H3
• InChIKey: DQNMHVOZEONESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-cyclopropyl-2,2-dimethyloxane-4-carboxamide
• 别名: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-cyclopropyl-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3779275
• LogD (pH = 7.4): 3.3779292
• Log P: 3.3779294
• 摩尔折射率: 110.6961 cm^3
• 极化性: 43.18961 Å^3
• 极化表面积: 48.0 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: 3.02
• LOG S: -4.68
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7