N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 680254
• 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)Nc1c(cc(C(=O)NCC)cc1)C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H26N4O3/c1-4-21-19(25)14-9-10-16(13(2)11-14)22-20(26)24(3)12-17-15-7-5-6-8-18(15)27-23-17/h9-11H,4-8,12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: HIVWCHNKOJMLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-ethyl-3-methyl-4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-ethyl-3-methyl-4-({[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.934911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6561456
• LogD (pH = 7.4): 2.6561456
• Log P: 2.6561468
• 摩尔折射率: 106.2021 cm^3
• 极化性: 38.551544 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5