4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 763081
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2c(N(CCO2)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)12-16(20-25-24-19-6-7-22-8-9-27(19)20)23-21(28)15-4-5-17-18(13-15)29-11-10-26(17)3/h4-5,13-14,16,22H,6-12H2,1-3H3,(H,23,28)
• InChIKey: DLXMLTJWZHFHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: 4-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.247763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7404252
• LogD (pH = 7.4): -0.25527233
• Log P: 1.2886813
• 摩尔折射率: 114.4361 cm^3
• 极化性: 42.526917 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.05
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5