N-methyl-4-(morpholin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

• ChemBase编号: 754465
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N(C1c2c(CCC1)cccc2)(C(=O)CCCN1CCOCC1)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCCN1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-20(18-9-4-7-16-6-2-3-8-17(16)18)19(22)10-5-11-21-12-14-23-15-13-21/h2-3,6,8,18H,4-5,7,9-15H2,1H3
• InChIKey: URLLONAYOKVQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(morpholin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• IUPAC传统名: N-methyl-4-(morpholin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• 别名: N-methyl-4-morpholin-4-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63076246
• LogD (pH = 7.4): 2.118058
• Log P: 2.329002
• 摩尔折射率: 93.0116 cm^3
• 极化性: 36.158234 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.02
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5