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

• ChemBase编号: 383686
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-23(13-18-17-8-4-5-9-19(17)25-22-18)20(24)16-7-3-2-6-15(16)14-10-11-21-12-14/h2-3,6-7,14,21H,4-5,8-13H2,1H3
• InChIKey: FACURWXTOOYMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83814406
• LogD (pH = 7.4): -0.47348425
• Log P: 2.3965266
• 摩尔折射率: 98.7189 cm^3
• 极化性: 36.983646 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4