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

• ChemBase编号: 405264
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CC1)CC(C)(C)C)C
• Canonical SMILES: O=C(NC1(CC1)CC(C)(C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-21(2,3)14-22(9-10-22)23-19(26)12-16-13-28-18-8-7-15(20(27)24(4)5)11-17(18)25(16)6/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,23,26)
• InChIKey: GXOJZGZAMBCMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5418792
• LogD (pH = 7.4): 2.5418808
• Log P: 2.5418808
• 摩尔折射率: 111.0238 cm^3
• 极化性: 42.354744 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6