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

• ChemBase编号: 752256
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC1CC1)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC1CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)24(12-15-6-7-15)20(25)11-17-13-27-19-9-8-16(21(26)22(3)4)10-18(19)23(17)5/h8-10,14-15,17H,6-7,11-13H2,1-5H3
• InChIKey: UEMDLEJZQBXXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[cyclopropylmethyl(isopropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(cyclopropylmethyl)(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): 2.0192165
• LogD (pH = 7.4): 2.0192187
• Log P: 2.0192187
• 摩尔折射率: 107.0318 cm^3
• 极化性: 40.515903 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: 1.27
• LOG S: -3.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6