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

• ChemBase编号: 392034
• 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)N(CCN(C)C)CC)C
• Canonical SMILES: CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCN(C)C
• InChI: InChI=1S/C20H32N4O3/c1-7-24(11-10-21(2)3)19(25)13-16-14-27-18-9-8-15(20(26)22(4)5)12-17(18)23(16)6/h8-9,12,16H,7,10-11,13-14H2,1-6H3
• InChIKey: CEPPFZNLGJJKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0139863
• LogD (pH = 7.4): -0.25867447
• Log P: 0.840711
• 摩尔折射率: 108.6901 cm^3
• 极化性: 40.92985 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 0.18
• LOG S: -3.41
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7