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

• ChemBase编号: 861585
• 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)CCC)C
• Canonical SMILES: CCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-5-10-24(13-15-6-7-15)20(25)12-17-14-27-19-9-8-16(21(26)22(2)3)11-18(19)23(17)4/h8-9,11,15,17H,5-7,10,12-14H2,1-4H3
• InChIKey: KPDVCOOTGPWHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(propyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[cyclopropylmethyl(propyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(cyclopropylmethyl)(propyl)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): 2.125164
• LogD (pH = 7.4): 2.1251662
• Log P: 2.1251662
• 摩尔折射率: 107.137 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7