4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 671143
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O2S2/c1-11-18-19-16(24-11)23-9-5-8-17-15(21)14-10-20(2)12-6-3-4-7-13(12)22-14/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,17,21)
• InChIKey: DOEQXMYOIXBHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.82723
• LogD (pH = 7.4): 1.8272468
• Log P: 1.8272471
• 摩尔折射率: 98.5373 cm^3
• 极化性: 36.90999 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6