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

• ChemBase编号: 620334
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CC1)CCC)C
• Canonical SMILES: CCCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-8-20(9-10-20)21-18(24)12-15-13-26-17-7-6-14(19(25)22(2)3)11-16(17)23(15)4/h6-7,11,15H,5,8-10,12-13H2,1-4H3,(H,21,24)
• InChIKey: VUNYRMBHXMMDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.137377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.954813
• LogD (pH = 7.4): 1.9548147
• Log P: 1.9548147
• 摩尔折射率: 102.0001 cm^3
• 极化性: 38.67774 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: 1.16
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6