2-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 625976
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(noc2c1CCCC2)CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H29N3O4/c1-24(15-20-19-4-2-3-5-21(19)29-23-20)14-17-6-8-18(9-7-17)28-16-22(26)25-10-12-27-13-11-25/h6-9H,2-5,10-16H2,1H3
• InChIKey: QJTIOWQVSHZIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: N-methyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71259165
• LogD (pH = 7.4): 1.9437106
• Log P: 2.043702
• 摩尔折射率: 110.8847 cm^3
• 极化性: 42.347008 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.99
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7