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

• ChemBase编号: 384915
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCOC(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCOC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)25-9-8-20-18(23)11-15-12-26-17-7-6-14(19(24)21(3)4)10-16(17)22(15)5/h6-7,10,13,15H,8-9,11-12H2,1-5H3,(H,20,23)
• InChIKey: OQKLVQYTMQKJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[2-(propan-2-yloxy)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-isopropoxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-isopropoxyethyl)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: 15.233627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96798825
• LogD (pH = 7.4): 0.9679899
• Log P: 0.9679899
• 摩尔折射率: 101.2366 cm^3
• 极化性: 38.275997 Å^3
• 极化表面积: 71.11 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: 0.23
• LOG S: -3.36
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7