N-methyl-3-(1-methylpiperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase编号: 439096
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C18H29N3O2/c1-20-11-5-6-14(12-20)9-10-18(22)21(2)13-16-15-7-3-4-8-17(15)23-19-16/h14H,3-13H2,1-2H3
• InChIKey: OOMFRNBFSQKBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methylpiperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(1-methylpiperidin-3-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide
• 别名: N-methyl-3-(1-methyl-3-piperidinyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2420297
• LogD (pH = 7.4): 0.307035
• Log P: 2.0016518
• 摩尔折射率: 92.1308 cm^3
• 极化性: 35.05586 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5