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

• ChemBase编号: 698743
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CC1NCCOC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CC1COCCN1
• InChI: InChI=1S/C15H23N3O3/c1-18(15(19)8-11-10-20-7-6-16-11)9-13-12-4-2-3-5-14(12)21-17-13/h11,16H,2-10H2,1H3
• InChIKey: WGFLSMLDJLBPCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8979969
• LogD (pH = 7.4): -0.18148248
• Log P: 0.39063197
• 摩尔折射率: 78.8838 cm^3
• 极化性: 30.26293 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.2
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4