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

• ChemBase编号: 679339
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCc1nnn[nH]1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C18H25N7O3/c1-24(2)18(27)12-6-7-15-14(9-12)25(3)13(11-28-15)10-17(26)19-8-4-5-16-20-22-23-21-16/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,26)(H,20,21,22,23)
• InChIKey: HVBNOGPEYNAMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4443116
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1651115
• LogD (pH = 7.4): -1.7722996
• Log P: -0.17931421
• 摩尔折射率: 106.6803 cm^3
• 极化性: 38.623707 Å^3
• 极化表面积: 116.34 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: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -2.13
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 7