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

• ChemBase编号: 437783
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCn1cncc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCn1cncc1
• InChI: InChI=1S/C20H27N5O3/c1-23(2)20(27)15-5-6-18-17(11-15)24(3)16(13-28-18)12-19(26)22-7-4-9-25-10-8-21-14-25/h5-6,8,10-11,14,16H,4,7,9,12-13H2,1-3H3,(H,22,26)
• InChIKey: YPGFULLKVUJEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(1H-imidazol-1-yl)propyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[3-(imidazol-1-yl)propyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[3-(1H-imidazol-1-yl)propyl]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: 15.17961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32436872
• LogD (pH = 7.4): 0.13980374
• Log P: 0.20846911
• 摩尔折射率: 107.8316 cm^3
• 极化性: 40.308727 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7