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

• ChemBase编号: 655760
• 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)N(C(C)C)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-7-10-23(14(2)3)19(24)12-16-13-26-18-9-8-15(20(25)21(4)5)11-17(18)22(16)6/h7-9,11,14,16H,1,10,12-13H2,2-6H3
• InChIKey: QFKAKJGDWZGNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[(prop-2-en-1-yl)(propan-2-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[isopropyl(prop-2-en-1-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[allyl(isopropyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9698894
• LogD (pH = 7.4): 1.9698913
• Log P: 1.9698913
• 摩尔折射率: 104.2525 cm^3
• 极化性: 39.157875 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6