N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]azepane-4-carboxamide

• ChemBase编号: 313720
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(CCOc1c(c(ccc1C)C)C)C)C1CCNCCC1
• Canonical SMILES: CN(C(=O)C1CCNCCC1)CCOc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H30N2O2/c1-14-7-8-15(2)18(16(14)3)23-13-12-21(4)19(22)17-6-5-10-20-11-9-17/h7-8,17,20H,5-6,9-13H2,1-4H3
• InChIKey: YHWVCENYSDTKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]azepane-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]azepane-4-carboxamide
• 别名: N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]azepane-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08445118
• LogD (pH = 7.4): 0.30268818
• Log P: 3.1495242
• 摩尔折射率: 94.9677 cm^3
• 极化性: 36.72423 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5