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

• ChemBase编号: 713155
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H32N4O3/c1-6-24(7-2)11-10-21-19(25)13-16-14-27-18-9-8-15(20(26)22(3)4)12-17(18)23(16)5/h8-9,12,16H,6-7,10-11,13-14H2,1-5H3,(H,21,25)
• InChIKey: ZJVDFKMYMOEBTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(diethylamino)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[2-(diethylamino)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(diethylamino)ethyl]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: 15.4218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2478247
• LogD (pH = 7.4): -0.6747222
• Log P: 0.9738429
• 摩尔折射率: 108.542 cm^3
• 极化性: 40.92985 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8