N,N,4-trimethyl-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 364920
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1c(nns1)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1snnc1C
• InChI: InChI=1S/C18H23N5O3S/c1-11-16(27-21-20-11)9-19-17(24)8-13-10-26-15-6-5-12(18(25)22(2)3)7-14(15)23(13)4/h5-7,13H,8-10H2,1-4H3,(H,19,24)
• InChIKey: KAWYKRXWIKGOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-{[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81860024
• LogD (pH = 7.4): 0.81860274
• Log P: 0.8186028
• 摩尔折射率: 104.3119 cm^3
• 极化性: 38.563023 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.37
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5