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

• ChemBase编号: 511432
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H26N4O3/c1-23(14-17-16-6-2-3-7-18(16)27-22-17)20(25)19(15-5-4-8-21-13-15)24-9-11-26-12-10-24/h4-5,8,13,19H,2-3,6-7,9-12,14H2,1H3
• InChIKey: MOCLZTQKQAGVFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.107541
• LogD (pH = 7.4): 1.1944351
• Log P: 1.1956571
• 摩尔折射率: 102.0099 cm^3
• 极化性: 38.933666 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.96
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5