5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)naphthalene-1-carboxamide

• ChemBase编号: 474274
• 分子式: C18H20ClNO2
• 平均质量: 317.8099
• 单一同位素质量: 317.11825657
• SMILES: C(=O)(c1c2c(c(Cl)ccc2)ccc1)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc2c1cccc2Cl)CC1CC1
• InChI: InChI=1S/C18H20ClNO2/c1-22-11-10-20(12-13-8-9-13)18(21)16-6-2-5-15-14(16)4-3-7-17(15)19/h2-7,13H,8-12H2,1H3
• InChIKey: WKALIYGYLNGWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)naphthalene-1-carboxamide
• IUPAC传统名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)naphthalene-1-carboxamide
• 别名: 5-chloro-N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5983613
• LogD (pH = 7.4): 3.5983615
• Log P: 3.5983615
• 摩尔折射率: 89.1703 cm^3
• 极化性: 35.391853 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.22
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6