4-[(3-chloro-4-propoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 784722
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C1(C(=O)N)CN(Cc2cc(c(cc2)OCCC)Cl)CCO1
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C15H21ClN2O3/c1-2-6-20-13-4-3-11(8-12(13)16)9-18-5-7-21-14(10-18)15(17)19/h3-4,8,14H,2,5-7,9-10H2,1H3,(H2,17,19)
• InChIKey: HSXGOAJGHRNCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4-propoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(3-chloro-4-propoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-(3-chloro-4-propoxybenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.575291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4411087
• LogD (pH = 7.4): 1.8945233
• Log P: 1.9048429
• 摩尔折射率: 81.8679 cm^3
• 极化性: 32.188274 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6